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CHEMBRIDGE-ZINC04985502

 MMsINC code: MMs00819519
Type: Tautomer
Formula: C20H34N2+2
SMILES:   [NH2+](C1CCC(CC1)CC)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C20H32N2/c1-2-17-8-10-19(11-9-17)21-20-12-14-22(15-13-20)16-18-6-4-3-5-7-18/h3-7,17,19-21H,2,8-16H2,1H3/p+2/t17-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.506 g/mol  logS: -4.02845  SlogP: 2.0325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748772  Sterimol/B1: 2.61233  Sterimol/B2: 3.68293  Sterimol/B3: 5.12711
  Sterimol/B4: 5.9041  Sterimol/L: 18.5166 
 
 Surface and Volume Properties
  Accessible surface: 612.141  Positive charged surface: 481.485  Negative charged surface: 130.657  Volume: 347.125
  Hydrophobic surface: 555.695  Hydrophilic surface: 56.446
 
 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:


MMs00819518
CHEMBRIDGE-ZINC04985502