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IFLAB-ZINC00120822

 MMsINC code: MMs01974328
Type: Tautomer
Formula: C15H18N2
SMILES:   n1c2c(cc(cc2)C)c(N2CCCC2)cc1C
InChI:   InChI=1/C15H18N2/c1-11-5-6-14-13(9-11)15(10-12(2)16-14)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -3.24052  SlogP: 3.45184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935644  Sterimol/B1: 2.3821  Sterimol/B2: 3.27839  Sterimol/B3: 3.47904
  Sterimol/B4: 8.2595  Sterimol/L: 11.9005 
 
 Surface and Volume Properties
  Accessible surface: 467.808  Positive charged surface: 330.125  Negative charged surface: 132.92  Volume: 242.75
  Hydrophobic surface: 434.645  Hydrophilic surface: 33.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01974327
IFLAB-ZINC00120822