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CHEMDIV-ZINC05343657

 MMsINC code: MMs00995800
Type: Neutral
Formula: C19H17N3O4
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCO)C2=O)c1cc(O)ccc1
InChI:   InChI=1/C19H17N3O4/c23-9-8-22-18(11-4-3-5-12(24)10-11)15-16(20-21-17(15)19(22)26)13-6-1-2-7-14(13)25/h1-7,10,18,23-25H,8-9H2,(H,20,21)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=111.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -3.37302  SlogP: 2.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158981  Sterimol/B1: 2.46738  Sterimol/B2: 4.61391  Sterimol/B3: 5.62755
  Sterimol/B4: 7.1322  Sterimol/L: 14.1226 
 
 Surface and Volume Properties
  Accessible surface: 536.728  Positive charged surface: 355.109  Negative charged surface: 181.619  Volume: 316.375
  Hydrophobic surface: 330.653  Hydrophilic surface: 206.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.