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PUBCHEM-ZINC05790378

 MMsINC code: MMs03386663
Type: Neutral
Formula: C20H21N3O2
SMILES:   Oc1cc(cc(C)c1-c1n[nH]c(c1)C(=O)NCc1ccc(cc1)C)C
InChI:   InChI=1/C20H21N3O2/c1-12-4-6-15(7-5-12)11-21-20(25)17-10-16(22-23-17)19-14(3)8-13(2)9-18(19)24/h4-10,24H,11H2,1-3H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=77.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.34286  SlogP: 3.90396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240736  Sterimol/B1: 3.2168  Sterimol/B2: 3.58737  Sterimol/B3: 3.69145
  Sterimol/B4: 6.10778  Sterimol/L: 20.5175 
 
 Surface and Volume Properties
  Accessible surface: 631.096  Positive charged surface: 386.015  Negative charged surface: 245.081  Volume: 332.875
  Hydrophobic surface: 489.979  Hydrophilic surface: 141.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.