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CHEMBRIDGE-ZINC04985645

 MMsINC code: MMs00819564
Type: Tautomer
Formula: C20H26N2+2
SMILES:   [NH2+](C1CC[NH+](CC1)CC)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C20H24N2/c1-2-22-13-11-15(12-14-22)21-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21H,2,11-14H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.40286  SlogP: 1.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539712  Sterimol/B1: 2.82692  Sterimol/B2: 3.9139  Sterimol/B3: 5.1983
  Sterimol/B4: 6.76459  Sterimol/L: 15.9411 
 
 Surface and Volume Properties
  Accessible surface: 566.071  Positive charged surface: 385.429  Negative charged surface: 170  Volume: 322.875
  Hydrophobic surface: 504.133  Hydrophilic surface: 61.938
 
 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:


MMs00819563
CHEMBRIDGE-ZINC04985645