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PUBCHEM-ZINC02038069

 MMsINC code: MMs02862404
Type: Ionized
Formula: C21H26N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H25N3/c1-17-19(20-9-5-6-10-21(20)22-17)11-12-23-13-15-24(16-14-23)18-7-3-2-4-8-18/h2-10,22H,11-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -3.76729  SlogP: 2.42389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354174  Sterimol/B1: 2.15767  Sterimol/B2: 2.89118  Sterimol/B3: 3.96021
  Sterimol/B4: 8.09876  Sterimol/L: 19.0447 
 
 Surface and Volume Properties
  Accessible surface: 611.398  Positive charged surface: 418.553  Negative charged surface: 188.364  Volume: 345.5
  Hydrophobic surface: 551.365  Hydrophilic surface: 60.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02862403
PUBCHEM-ZINC02038069