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NCID-ZINC01587002

 MMsINC code: MMs02242939
Type: Neutral
Formula: C14H21N2O3P
SMILES:   P(OCC)(OCC)(=O)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H21N2O3P/c1-3-18-20(17,19-4-2)14(15)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,3-4,9,15H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.307 g/mol  logS: -1.95716  SlogP: 2.19107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120862  Sterimol/B1: 2.40464  Sterimol/B2: 2.52228  Sterimol/B3: 5.47744
  Sterimol/B4: 7.11765  Sterimol/L: 15.196 
 
 Surface and Volume Properties
  Accessible surface: 558.614  Positive charged surface: 370.297  Negative charged surface: 184.294  Volume: 285.25
  Hydrophobic surface: 397.29  Hydrophilic surface: 161.324
 
 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


MMs02242940
NCID-ZINC01587002