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ASINEX-ZINC01338013

 MMsINC code: MMs00239057
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)N1CCC(CC1)Cc1ccccc1)CC
InChI:   InChI=1/C24H29N3O3/c1-3-30-24(29)22-16-21-20(11-12-25(21)2)27(22)17-23(28)26-13-9-19(10-14-26)15-18-7-5-4-6-8-18/h4-8,11-12,16,19H,3,9-10,13-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -3.57479  SlogP: 4.26337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904369  Sterimol/B1: 2.56418  Sterimol/B2: 4.22762  Sterimol/B3: 5.11197
  Sterimol/B4: 10.3404  Sterimol/L: 18.6236 
 
 Surface and Volume Properties
  Accessible surface: 698.303  Positive charged surface: 472.487  Negative charged surface: 225.816  Volume: 412
  Hydrophobic surface: 599.786  Hydrophilic surface: 98.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.