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PUBCHEM-ZINC06521392

 MMsINC code: MMs03779781
Type: Neutral
Formula: C17H21N3O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(NCc2ccccc2)CC1CO
InChI:   InChI=1/C17H21N3O4/c1-11-9-20(17(23)19-15(11)22)16-14(7-13(10-21)24-16)18-8-12-5-3-2-4-6-12/h2-6,9,13-14,16,18,21H,7-8,10H2,1H3,(H,19,22,23)/t13-,14+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=44.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.03029  SlogP: 0.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954902  Sterimol/B1: 2.17686  Sterimol/B2: 2.52743  Sterimol/B3: 4.33196
  Sterimol/B4: 10.6162  Sterimol/L: 15.0899 
 
 Surface and Volume Properties
  Accessible surface: 588.19  Positive charged surface: 380.034  Negative charged surface: 208.156  Volume: 313.625
  Hydrophobic surface: 411.612  Hydrophilic surface: 176.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.