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IBS-ZINC00634869

 MMsINC code: MMs01756056
Type: Neutral
Formula: C26H30N6O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCN(CC1)c1ccccc1)N(C)C(=O)NC2=O)c1ccccc1C
InChI:   InChI=1/C26H30N6O4/c1-18-8-6-7-11-21(18)36-17-20(33)16-32-22-23(29(2)26(35)28-24(22)34)27-25(32)31-14-12-30(13-15-31)19-9-4-3-5-10-19/h3-11,20,33H,12-17H2,1-2H3,(H,28,34,35)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.564 g/mol  logS: -4.99671  SlogP: 2.52402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128269  Sterimol/B1: 2.13309  Sterimol/B2: 6.11728  Sterimol/B3: 6.60188
  Sterimol/B4: 10.8466  Sterimol/L: 16.2106 
 
 Surface and Volume Properties
  Accessible surface: 793.542  Positive charged surface: 543.062  Negative charged surface: 250.48  Volume: 463
  Hydrophobic surface: 626.485  Hydrophilic surface: 167.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.