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CHEMBRIDGE-ZINC01176401

 MMsINC code: MMs00680596
Type: Tautomer
Formula: C20H34N2+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccc(cc1)CC)C1CC(CCC1)C
InChI:   InChI=1/C20H32N2/c1-3-18-7-9-19(10-8-18)16-21-11-13-22(14-12-21)20-6-4-5-17(2)15-20/h7-10,17,20H,3-6,11-16H2,1-2H3/p+2/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -4.22978  SlogP: 1.37747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496711  Sterimol/B1: 3.30143  Sterimol/B2: 4.12673  Sterimol/B3: 4.28387
  Sterimol/B4: 5.84522  Sterimol/L: 18.9596 
 
 Surface and Volume Properties
  Accessible surface: 614.611  Positive charged surface: 499.406  Negative charged surface: 115.205  Volume: 348.25
  Hydrophobic surface: 535.585  Hydrophilic surface: 79.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00680595
CHEMBRIDGE-ZINC01176401