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NCID-ZINC05841940

 MMsINC code: MMs02505805
Type: Neutral
Formula: C17H21N3O5
SMILES:   O1C(CO)C(N(O)Cc2ccccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H21N3O5/c1-11-8-19(17(23)18-16(11)22)15-7-13(14(10-21)25-15)20(24)9-12-5-3-2-4-6-12/h2-6,8,13-15,21,24H,7,9-10H2,1H3,(H,18,22,23)/t13-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -1.83368  SlogP: 1.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204132  Sterimol/B1: 2.421  Sterimol/B2: 3.57596  Sterimol/B3: 6.71994
  Sterimol/B4: 7.03734  Sterimol/L: 15.0027 
 
 Surface and Volume Properties
  Accessible surface: 583.294  Positive charged surface: 383.106  Negative charged surface: 200.187  Volume: 317.25
  Hydrophobic surface: 394.98  Hydrophilic surface: 188.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.