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PUBCHEM-ZINC06614089

 MMsINC code: MMs03819220
Type: Ionized
Formula: C21H28N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ncc(cc1)C)c(ccc2)C(C)C
InChI:   InChI=1/C21H27N3/c1-14(2)16-8-6-9-17-18(7-4-5-12-22)21(24-20(16)17)19-11-10-15(3)13-23-19/h6,8-11,13-14,24H,4-5,7,12,22H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -4.23754  SlogP: 4.22629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661568  Sterimol/B1: 2.2913  Sterimol/B2: 3.51796  Sterimol/B3: 3.86346
  Sterimol/B4: 10.6037  Sterimol/L: 15.4158 
 
 Surface and Volume Properties
  Accessible surface: 643.517  Positive charged surface: 477.06  Negative charged surface: 161.323  Volume: 353.125
  Hydrophobic surface: 505.69  Hydrophilic surface: 137.827
 
 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:


MMs03819219
PUBCHEM-ZINC06614089