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ASINEX-ZINC04998686

 MMsINC code: MMs00427842
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=C1N(CC(C1)C(=O)N(CCC#N)CCC#N)c1ccccc1
InChI:   InChI=1/C17H18N4O2/c18-8-4-10-20(11-5-9-19)17(23)14-12-16(22)21(13-14)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,10-13H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -1.85338  SlogP: 1.69547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942925  Sterimol/B1: 3.25194  Sterimol/B2: 3.89723  Sterimol/B3: 5.76301
  Sterimol/B4: 6.49719  Sterimol/L: 15.0333 
 
 Surface and Volume Properties
  Accessible surface: 560.873  Positive charged surface: 332.759  Negative charged surface: 228.114  Volume: 304.625
  Hydrophobic surface: 349.304  Hydrophilic surface: 211.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.