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CHEMBRIDGE-ZINC04724609

 MMsINC code: MMs00780108
Type: Tautomer
Formula: C20H28N2+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1c2c(ccc1)cccc2)C1CCCC1
InChI:   InChI=1/C20H26N2/c1-4-11-20-17(6-1)7-5-8-18(20)16-21-12-14-22(15-13-21)19-9-2-3-10-19/h1,4-8,11,19H,2-3,9-10,12-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.428 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: 0.121436  Sterimol/B1: 2.7394  Sterimol/B2: 2.81561  Sterimol/B3: 5.38191
  Sterimol/B4: 7.26827  Sterimol/L: 15.7824 
 
 Surface and Volume Properties
  Accessible surface: 568.653  Positive charged surface: 420.958  Negative charged surface: 139.009  Volume: 327.5
  Hydrophobic surface: 535.921  Hydrophilic surface: 32.732
 
 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:


MMs00780107
CHEMBRIDGE-ZINC04724609