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ANALYTICONDISCOVERY-ZINC03838723

MMsINC code: MMs00026133

Type: Neutral
Formula: C26H34N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C1CCCCC1)Cc1c2c([nH]c1
)cccc2)C
InChI:   InChI=1/C26H34N4O5/c1-17(31)29-12-13-30(25(33)18-8-4-3-5-9-18)23(16-29)24(32)28-22(26(34)35-2)14-19-15-27-21-11-7-6-10-20(19)21/h6-7,10-11,15,18,22-23,27H,3-5,8-9,12-14,16H2,1-2H3,(H,28,32)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.581 g/mol  logS: -4.43443  SlogP: 2.00777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878373  Sterimol/B1: 2.41154  Sterimol/B2: 3.92918  Sterimol/B3: 4.30833
  Sterimol/B4: 13.5409  Sterimol/L: 18.0028 
 
 Surface and Volume Properties
  Accessible surface: 773.456  Positive charged surface: 559.059  Negative charged surface: 210.393  Volume: 465.875
  Hydrophobic surface: 649.914  Hydrophilic surface: 123.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.