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CHEMBRIDGE-ZINC04745525

 MMsINC code: MMs00782573
Type: Tautomer
Formula: C23H40N3+3
SMILES:   [NH+]1(CCC([NH+]2CCCCCC2)CC1)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H37N3/c1-2-7-15-25(14-6-1)23-12-18-26(19-13-23)22-10-16-24(17-11-22)20-21-8-4-3-5-9-21/h3-5,8-9,22-23H,1-2,6-7,10-20H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.594 g/mol  logS: -3.03962  SlogP: 0.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633372  Sterimol/B1: 2.5988  Sterimol/B2: 3.11213  Sterimol/B3: 4.86282
  Sterimol/B4: 6.37799  Sterimol/L: 19.7042 
 
 Surface and Volume Properties
  Accessible surface: 668.853  Positive charged surface: 551.567  Negative charged surface: 117.286  Volume: 404.75
  Hydrophobic surface: 613.979  Hydrophilic surface: 54.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00782572
CHEMBRIDGE-ZINC04745525