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PUBCHEM-ZINC05015238

 MMsINC code: MMs03189748
Type: Neutral
Formula: C19H22N4O3
SMILES:   O(CCCNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC)\C#N)C
InChI:   InChI=1/C19H22N4O3/c1-21-19(25)14(11-20)10-15-12-23(17-7-4-3-6-16(15)17)13-18(24)22-8-5-9-26-2/h3-4,6-7,10,12H,5,8-9,13H2,1-2H3,(H,21,25)(H,22,24)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.12468  SlogP: 1.71338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374458  Sterimol/B1: 2.56961  Sterimol/B2: 2.68272  Sterimol/B3: 4.14967
  Sterimol/B4: 10.6448  Sterimol/L: 19.9526 
 
 Surface and Volume Properties
  Accessible surface: 668.753  Positive charged surface: 466.998  Negative charged surface: 196.145  Volume: 346.625
  Hydrophobic surface: 507.914  Hydrophilic surface: 160.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.