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ASINEX-ZINC02327015

 MMsINC code: MMs00269095
Type: Neutral
Formula: C21H24N4O3
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)CC)c1ccccc1
InChI:   InChI=1/C21H24N4O3/c1-3-20(26)22-12-11-19-24-17-13-15(9-10-18(17)25(19)2)23-21(27)14-28-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -3.99395  SlogP: 3.01867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145091  Sterimol/B1: 2.37263  Sterimol/B2: 2.83355  Sterimol/B3: 4.58246
  Sterimol/B4: 6.53425  Sterimol/L: 24.9782 
 
 Surface and Volume Properties
  Accessible surface: 712.903  Positive charged surface: 477.788  Negative charged surface: 235.115  Volume: 372.375
  Hydrophobic surface: 562.8  Hydrophilic surface: 150.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.