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ASINEX-ZINC02075180

 MMsINC code: MMs00263417
Type: Tautomer
Formula: C18H21N3
SMILES:   n12c3C(N(CC1)CCC#N)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C18H21N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h6-7,12,17H,2-5,9-11H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -3.06262  SlogP: 3.91827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419316  Sterimol/B1: 2.94597  Sterimol/B2: 3.31818  Sterimol/B3: 4.43741
  Sterimol/B4: 5.58373  Sterimol/L: 16.9993 
 
 Surface and Volume Properties
  Accessible surface: 527.834  Positive charged surface: 369.332  Negative charged surface: 152.874  Volume: 289.5
  Hydrophobic surface: 440.328  Hydrophilic surface: 87.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00263416
ASINEX-ZINC02075180