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CHEMBRIDGE-ZINC04851622

 MMsINC code: MMs00803115
Type: Ionized
Formula: C25H27N2O+
SMILES:   O=C(Nc1ccc(cc1C)C)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C25H26N2O/c1-18-7-12-24(19(2)15-18)26-25(28)22-10-8-20(9-11-22)16-27-14-13-21-5-3-4-6-23(21)17-27/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.504 g/mol  logS: -5.78809  SlogP: 4.22971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513388  Sterimol/B1: 4.02233  Sterimol/B2: 4.10565  Sterimol/B3: 4.18221
  Sterimol/B4: 5.83121  Sterimol/L: 20.7358 
 
 Surface and Volume Properties
  Accessible surface: 701.089  Positive charged surface: 442.123  Negative charged surface: 258.966  Volume: 396.75
  Hydrophobic surface: 647.872  Hydrophilic surface: 53.217
 
 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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Parent related molecule:


MMs00803114
CHEMBRIDGE-ZINC04851622