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CHEMDIV-ZINC05142548

 MMsINC code: MMs00991617
Type: Ionized
Formula: C25H28N3O2+
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C25H27N3O2/c29-24(19-28-16-6-12-23(28)25(30)21-9-2-1-3-10-21)26-14-7-15-27-17-13-20-8-4-5-11-22(20)18-27/h1-6,8-12,16H,7,13-15,17-19H2,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -4.14745  SlogP: 2.39937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732599  Sterimol/B1: 2.2701  Sterimol/B2: 3.72413  Sterimol/B3: 5.20262
  Sterimol/B4: 9.15602  Sterimol/L: 19.9391 
 
 Surface and Volume Properties
  Accessible surface: 727.575  Positive charged surface: 467.727  Negative charged surface: 259.847  Volume: 413.875
  Hydrophobic surface: 639.584  Hydrophilic surface: 87.991
 
 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:


MMs00991616
CHEMDIV-ZINC05142548