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CHEMDIV-ZINC06913672

 MMsINC code: MMs01060185
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O2/c1-18-5-4-6-21(15-18)17-28-20(3)19(2)23-16-22(7-8-24(23)28)25(29)26-9-10-27-11-13-30-14-12-27/h4-8,15-16H,9-14,17H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.59558  SlogP: 2.52616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036333  Sterimol/B1: 2.98827  Sterimol/B2: 3.62473  Sterimol/B3: 3.89671
  Sterimol/B4: 7.48529  Sterimol/L: 21.9475 
 
 Surface and Volume Properties
  Accessible surface: 735.509  Positive charged surface: 530.344  Negative charged surface: 200.862  Volume: 426.75
  Hydrophobic surface: 642.78  Hydrophilic surface: 92.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01060184
CHEMDIV-ZINC06913672