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CHEMDIV-ZINC04711961

 MMsINC code: MMs00943366
Type: Ionized
Formula: C25H38N3O2+
SMILES:   O=C1N(C(CC1)C(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1)C1CCCC1
InChI:   InChI=1/C25H37N3O2/c29-24-12-11-23(28(24)22-9-4-5-10-22)25(30)26-15-6-16-27-17-13-21(14-18-27)19-20-7-2-1-3-8-20/h1-3,7-8,21-23H,4-6,9-19H2,(H,26,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.598 g/mol  logS: -3.86494  SlogP: 1.96387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038539  Sterimol/B1: 3.05213  Sterimol/B2: 3.27731  Sterimol/B3: 4.37102
  Sterimol/B4: 7.84594  Sterimol/L: 21.2575 
 
 Surface and Volume Properties
  Accessible surface: 752.804  Positive charged surface: 566.503  Negative charged surface: 186.3  Volume: 440.5
  Hydrophobic surface: 671.984  Hydrophilic surface: 80.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00943365
CHEMDIV-ZINC04711961