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CHEMDIV-ZINC06753011

 MMsINC code: MMs01016176
Type: Neutral
Formula: C20H19N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O3/c1-12-6-8-13(9-7-12)19-16-17(14-4-2-3-5-15(14)25)21-22-18(16)20(26)23(19)10-11-24/h2-9,19,24-25H,10-11H2,1H3,(H,21,22)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=111.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.20889  SlogP: 2.72372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178349  Sterimol/B1: 2.18733  Sterimol/B2: 2.63443  Sterimol/B3: 4.94186
  Sterimol/B4: 9.94987  Sterimol/L: 13.9594 
 
 Surface and Volume Properties
  Accessible surface: 556.094  Positive charged surface: 369.69  Negative charged surface: 186.404  Volume: 327.125
  Hydrophobic surface: 376.666  Hydrophilic surface: 179.428
 
 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.