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ASINEX-ZINC04936023

 MMsINC code: MMs00405573
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H31N3O2/c29-24(22-17-10-18-28(22)25(30)26-21-15-8-3-9-16-21)27-23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-2,4-7,11-14,21-23H,3,8-10,15-18H2,(H,26,30)(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.23023  SlogP: 4.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161828  Sterimol/B1: 2.53355  Sterimol/B2: 3.10892  Sterimol/B3: 8.24384
  Sterimol/B4: 9.71926  Sterimol/L: 16.1956 
 
 Surface and Volume Properties
  Accessible surface: 719.963  Positive charged surface: 493.697  Negative charged surface: 226.265  Volume: 416
  Hydrophobic surface: 677.267  Hydrophilic surface: 42.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.