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PUBCHEM-ZINC00890484

 MMsINC code: MMs02741497
Type: Neutral
Formula: C19H20N4O3
SMILES:   O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C19H20N4O3/c20-9-13(19(21)25)8-14-11-23(17-6-2-1-5-16(14)17)12-18(24)22-10-15-4-3-7-26-15/h1-2,5-6,8,11,15H,3-4,7,10,12H2,(H2,21,25)(H,22,24)/b13-8-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.58128  SlogP: 1.59518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607297  Sterimol/B1: 2.65899  Sterimol/B2: 3.61982  Sterimol/B3: 3.87742
  Sterimol/B4: 9.19112  Sterimol/L: 17.5985 
 
 Surface and Volume Properties
  Accessible surface: 633.186  Positive charged surface: 419.564  Negative charged surface: 209.817  Volume: 337.875
  Hydrophobic surface: 421.721  Hydrophilic surface: 211.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.