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CHEMDIV-ZINC04711958

 MMsINC code: MMs00943364
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.833 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: 0.102875  Sterimol/B1: 2.87475  Sterimol/B2: 3.29769  Sterimol/B3: 5.36867
  Sterimol/B4: 7.87625  Sterimol/L: 17.1713 
 
 Surface and Volume Properties
  Accessible surface: 698.893  Positive charged surface: 518.333  Negative charged surface: 180.56  Volume: 442.375
  Hydrophobic surface: 619.311  Hydrophilic surface: 79.582
 
 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:


MMs00943363
CHEMDIV-ZINC04711958