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CHEMDIV-ZINC00572726

 MMsINC code: MMs00855546
Type: Tautomer
Formula: C17H18N2
SMILES:   n1c2c(n(CCC)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C17H18N2/c1-3-11-19-16-10-5-4-9-15(16)18-17(19)14-8-6-7-13(2)12-14/h4-10,12H,3,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -5.38715  SlogP: 4.68812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345425  Sterimol/B1: 2.1042  Sterimol/B2: 2.60602  Sterimol/B3: 3.04327
  Sterimol/B4: 8.85217  Sterimol/L: 14.0619 
 
 Surface and Volume Properties
  Accessible surface: 486.858  Positive charged surface: 294.145  Negative charged surface: 192.713  Volume: 267.875
  Hydrophobic surface: 445.278  Hydrophilic surface: 41.58
 
 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:


MMs00855545
CHEMDIV-ZINC00572726