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CHEMDIV-ZINC03999649

 MMsINC code: MMs00922112
Type: Neutral
Formula: C20H21N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H21N3O2/c1-23(2)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -3.44322  SlogP: 3.01767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122632  Sterimol/B1: 2.86559  Sterimol/B2: 4.72109  Sterimol/B3: 5.48573
  Sterimol/B4: 5.67741  Sterimol/L: 15.2671 
 
 Surface and Volume Properties
  Accessible surface: 584.576  Positive charged surface: 408.203  Negative charged surface: 171.467  Volume: 326.125
  Hydrophobic surface: 469.019  Hydrophilic surface: 115.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.