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CHEMBRIDGE-ZINC02922138

 MMsINC code: MMs00741552
Type: Neutral
Formula: C17H21N3O4
SMILES:   O(CC)c1ccc(cc1)C(=O)CCNC(Cc1nc[nH]c1)C(O)=O
InChI:   InChI=1/C17H21N3O4/c1-2-24-14-5-3-12(4-6-14)16(21)7-8-19-15(17(22)23)9-13-10-18-11-20-13/h3-6,10-11,15,19H,2,7-9H2,1H3,(H,18,20)(H,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -2.29859  SlogP: 1.66667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606795  Sterimol/B1: 2.7118  Sterimol/B2: 4.67863  Sterimol/B3: 4.85703
  Sterimol/B4: 6.05399  Sterimol/L: 17.5539 
 
 Surface and Volume Properties
  Accessible surface: 621.666  Positive charged surface: 427.202  Negative charged surface: 194.463  Volume: 316.75
  Hydrophobic surface: 405.738  Hydrophilic surface: 215.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.