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CHEMBRIDGE-ZINC02883111

 MMsINC code: MMs00734725
Type: Neutral
Formula: C21H21N3O3
SMILES:   Oc1cc(C)c(cc1-c1[nH]nc2c1C(N(CCO)C2=O)c1ccccc1)C
InChI:   InChI=1/C21H21N3O3/c1-12-10-15(16(26)11-13(12)2)18-17-19(23-22-18)21(27)24(8-9-25)20(17)14-6-4-3-5-7-14/h3-7,10-11,20,25-26H,8-9H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=122.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.68281  SlogP: 3.03214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206827  Sterimol/B1: 3.51567  Sterimol/B2: 5.43599  Sterimol/B3: 5.46184
  Sterimol/B4: 5.57859  Sterimol/L: 14.8615 
 
 Surface and Volume Properties
  Accessible surface: 607.14  Positive charged surface: 402.668  Negative charged surface: 204.472  Volume: 346.875
  Hydrophobic surface: 420.904  Hydrophilic surface: 186.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.