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PUBCHEM-ZINC06871175

 MMsINC code: MMs03884641
Type: Ionized
Formula: C20H29N3+2
SMILES:   [NH+](CCC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)(C)C
InChI:   InChI=1/C20H27N3/c1-4-23-19-9-6-5-8-17(19)18-14-16(10-11-20(18)23)15-21-12-7-13-22(2)3/h5-6,8-11,14,21H,4,7,12-13,15H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.473 g/mol  logS: -3.53406  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616462  Sterimol/B1: 2.3643  Sterimol/B2: 2.45731  Sterimol/B3: 5.61015
  Sterimol/B4: 8.39455  Sterimol/L: 18.4097 
 
 Surface and Volume Properties
  Accessible surface: 634.99  Positive charged surface: 483.393  Negative charged surface: 140.861  Volume: 348.5
  Hydrophobic surface: 525.083  Hydrophilic surface: 109.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03884640
PUBCHEM-ZINC06871175