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NCID-ZINC04707269

MMsINC code: MMs02395365

Type: Neutral
Formula: C20H21N3O
SMILES:   OC(c1cc(C)c(N)cc1)(c1ccc(N)cc1)c1ccc(N)cc1
InChI:   InChI=1/C20H21N3O/c1-13-12-16(6-11-19(13)23)20(24,14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,24H,21-23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -4.01481  SlogP: 3.33732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253386  Sterimol/B1: 2.95675  Sterimol/B2: 5.23495  Sterimol/B3: 5.96099
  Sterimol/B4: 7.10023  Sterimol/L: 12.9528 
 
 Surface and Volume Properties
  Accessible surface: 565.495  Positive charged surface: 375.087  Negative charged surface: 190.408  Volume: 319.25
  Hydrophobic surface: 369.073  Hydrophilic surface: 196.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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.