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CHEMDIV-ZINC06913246

MMsINC code: MMs01060060

Type: Ionized
Formula: C25H32N3O+
SMILES:   O=C(NCCC[NH+]1CCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O/c1-19-20(2)28(18-21-9-4-3-5-10-21)24-12-11-22(17-23(19)24)25(29)26-13-8-16-27-14-6-7-15-27/h3-5,9-12,17H,6-8,13-16,18H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.551 g/mol  logS: -4.58433  SlogP: 3.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411952  Sterimol/B1: 2.34702  Sterimol/B2: 2.55668  Sterimol/B3: 5.03084
  Sterimol/B4: 8.44677  Sterimol/L: 22.0477 
 
 Surface and Volume Properties
  Accessible surface: 724.224  Positive charged surface: 512.567  Negative charged surface: 206.83  Volume: 418
  Hydrophobic surface: 641.243  Hydrophilic surface: 82.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs01060059
CHEMDIV-ZINC06913246