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ASINEX-ZINC04189273

 MMsINC code: MMs00316527
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C24H29N3O3/c1-15-9-8-10-16(2)21(15)27-22(28)20(26-23(29)30-24(3,4)5)13-17-14-25-19-12-7-6-11-18(17)19/h6-12,14,20,25H,13H2,1-5H3,(H,26,29)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.2582  SlogP: 4.85921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117834  Sterimol/B1: 2.47092  Sterimol/B2: 5.98615  Sterimol/B3: 6.98315
  Sterimol/B4: 7.99624  Sterimol/L: 16.2498 
 
 Surface and Volume Properties
  Accessible surface: 679.774  Positive charged surface: 421.932  Negative charged surface: 254.13  Volume: 408.625
  Hydrophobic surface: 540.742  Hydrophilic surface: 139.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.