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CHEMDIV-ZINC05055372

 MMsINC code: MMs00984377
Type: Ionized
Formula: C25H30N3O+
SMILES:   O=C(NC1CC[NH+](CC1)Cc1ccccc1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C25H29N3O/c29-25(24(28-15-7-8-16-28)19-21-9-3-1-4-10-21)26-23-13-17-27(18-14-23)20-22-11-5-2-6-12-22/h1-12,15-16,23-24H,13-14,17-20H2,(H,26,29)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -3.91783  SlogP: 2.99747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615522  Sterimol/B1: 3.50564  Sterimol/B2: 4.15657  Sterimol/B3: 4.46936
  Sterimol/B4: 5.81084  Sterimol/L: 20.0629 
 
 Surface and Volume Properties
  Accessible surface: 708.054  Positive charged surface: 466.089  Negative charged surface: 241.965  Volume: 415
  Hydrophobic surface: 642.987  Hydrophilic surface: 65.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00984376
CHEMDIV-ZINC05055372