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CHEMBRIDGE-ZINC04745775

 MMsINC code: MMs00782665
Type: Tautomer
Formula: C20H28N2+2
SMILES:   [NH+]1(CCCC1)C1CC[NH+](CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H26N2/c1-2-9-20-17(6-1)7-5-8-18(20)16-21-14-10-19(11-15-21)22-12-3-4-13-22/h1-2,5-9,19H,3-4,10-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -4.08808  SlogP: 1.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107653  Sterimol/B1: 2.47199  Sterimol/B2: 2.99129  Sterimol/B3: 5.46806
  Sterimol/B4: 7.15657  Sterimol/L: 16.135 
 
 Surface and Volume Properties
  Accessible surface: 564.108  Positive charged surface: 421.449  Negative charged surface: 134.249  Volume: 329.125
  Hydrophobic surface: 528.021  Hydrophilic surface: 36.087
 
 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:


MMs00782664
CHEMBRIDGE-ZINC04745775