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PUBCHEM-ZINC05141324

 MMsINC code: MMs03212975
Type: Ionized
Formula: C28H32N3O+
SMILES:   O(C)c1cc2c(n(cc2CC[NH+]2CCN(CC2)c2ccccc2)Cc2ccccc2)cc1
InChI:   InChI=1/C28H31N3O/c1-32-26-12-13-28-27(20-26)24(22-31(28)21-23-8-4-2-5-9-23)14-15-29-16-18-30(19-17-29)25-10-6-3-7-11-25/h2-13,20,22H,14-19,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.584 g/mol  logS: -5.16619  SlogP: 3.91217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469778  Sterimol/B1: 2.35327  Sterimol/B2: 3.77114  Sterimol/B3: 3.842
  Sterimol/B4: 12.219  Sterimol/L: 20.8857 
 
 Surface and Volume Properties
  Accessible surface: 774.421  Positive charged surface: 545.117  Negative charged surface: 224.166  Volume: 453.625
  Hydrophobic surface: 714.011  Hydrophilic surface: 60.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03212974
PUBCHEM-ZINC05141324