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PUBCHEM-ZINC01995860

 MMsINC code: MMs02839009
Type: Neutral
Formula: C18H23N3O5
SMILES:   O(C(=O)C(NC(=O)CCc1c2c([nH]c1)c(N)ccc2)C(OCC)=O)CC
InChI:   InChI=1/C18H23N3O5/c1-3-25-17(23)16(18(24)26-4-2)21-14(22)9-8-11-10-20-15-12(11)6-5-7-13(15)19/h5-7,10,16,20H,3-4,8-9,19H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.398 g/mol  logS: -2.95594  SlogP: 1.29367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409876  Sterimol/B1: 2.53706  Sterimol/B2: 3.25261  Sterimol/B3: 4.09261
  Sterimol/B4: 7.87728  Sterimol/L: 19.2327 
 
 Surface and Volume Properties
  Accessible surface: 658.945  Positive charged surface: 445.191  Negative charged surface: 209.388  Volume: 343.125
  Hydrophobic surface: 415.042  Hydrophilic surface: 243.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.