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CHEMBRIDGE-ZINC02293224

 MMsINC code: MMs00706373
Type: Ionized
Formula: C23H29N2O+
SMILES:   o1cccc1C(CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H28N2O/c1-18-6-10-20(11-7-18)22(23-5-4-16-26-23)14-15-24-17-19-8-12-21(13-9-19)25(2)3/h4-13,16,22,24H,14-15,17H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -4.92749  SlogP: 4.20602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067988  Sterimol/B1: 2.44966  Sterimol/B2: 3.19314  Sterimol/B3: 4.74613
  Sterimol/B4: 9.93079  Sterimol/L: 19.3296 
 
 Surface and Volume Properties
  Accessible surface: 706.399  Positive charged surface: 496.68  Negative charged surface: 209.719  Volume: 384
  Hydrophobic surface: 674.108  Hydrophilic surface: 32.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00706372
CHEMBRIDGE-ZINC02293224