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PUBCHEM-ZINC03695034

 MMsINC code: MMs03045547
Type: Neutral
Formula: C22H25N3
SMILES:   n1n(c2NCCCCc2c1Cc1ccccc1)-c1ccc(cc1)CC
InChI:   InChI=1/C22H25N3/c1-2-17-11-13-19(14-12-17)25-22-20(10-6-7-15-23-22)21(24-25)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,23H,2,6-7,10,15-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -5.17891  SlogP: 4.77361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109042  Sterimol/B1: 2.97264  Sterimol/B2: 4.7246  Sterimol/B3: 4.88095
  Sterimol/B4: 7.88258  Sterimol/L: 16.1462 
 
 Surface and Volume Properties
  Accessible surface: 614.337  Positive charged surface: 405.528  Negative charged surface: 208.809  Volume: 350
  Hydrophobic surface: 560.748  Hydrophilic surface: 53.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.