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CHEMBRIDGE-ZINC04745752

 MMsINC code: MMs00782653
Type: Tautomer
Formula: C18H25N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCC(N2CCCC2)CC1
InChI:   InChI=1/C18H25N3/c1-2-6-18-17(5-1)15(13-19-18)14-20-11-7-16(8-12-20)21-9-3-4-10-21/h1-2,5-6,13,16,19H,3-4,7-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -2.54888  SlogP: 3.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718867  Sterimol/B1: 2.22301  Sterimol/B2: 2.56837  Sterimol/B3: 4.48118
  Sterimol/B4: 7.01417  Sterimol/L: 15.5077 
 
 Surface and Volume Properties
  Accessible surface: 540.86  Positive charged surface: 402.042  Negative charged surface: 135.246  Volume: 301.125
  Hydrophobic surface: 480.35  Hydrophilic surface: 60.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00782652
CHEMBRIDGE-ZINC04745752