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CHEMBRIDGE-ZINC02489882

 MMsINC code: MMs00710728
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)(CCCC)C
InChI:   InChI=1/C20H26N2/c1-4-6-13-21(3)15-16-11-12-20-18(14-16)17-9-7-8-10-19(17)22(20)5-2/h7-12,14H,4-6,13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.63394  SlogP: 4.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549669  Sterimol/B1: 2.62513  Sterimol/B2: 4.59647  Sterimol/B3: 4.80231
  Sterimol/B4: 6.06551  Sterimol/L: 16.9722 
 
 Surface and Volume Properties
  Accessible surface: 605.81  Positive charged surface: 430.279  Negative charged surface: 164.85  Volume: 334.625
  Hydrophobic surface: 528.537  Hydrophilic surface: 77.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00710729
CHEMBRIDGE-ZINC02489882