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NCID-ZINC01637659

 MMsINC code: MMs02280463
Type: Neutral
Formula: C17H21N2O3P
SMILES:   P(OC(C)C)(OC(C)C)(=O)\C(=C/c1c2c([nH]c1)cccc2)\C#N
InChI:   InChI=1/C17H21N2O3P/c1-12(2)21-23(20,22-13(3)4)15(10-18)9-14-11-19-17-8-6-5-7-16(14)17/h5-9,11-13,19H,1-4H3/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.34 g/mol  logS: -3.92676  SlogP: 4.00528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949676  Sterimol/B1: 3.32489  Sterimol/B2: 3.65467  Sterimol/B3: 4.02453
  Sterimol/B4: 7.88606  Sterimol/L: 15.2696 
 
 Surface and Volume Properties
  Accessible surface: 603.54  Positive charged surface: 334.414  Negative charged surface: 263.157  Volume: 324.875
  Hydrophobic surface: 411.734  Hydrophilic surface: 191.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.