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ENAMINE-ZINC06832086

MMsINC code: MMs01701647

Type: Neutral
Formula: C21H18N4
SMILES:   n1c(nc2c(cccc2)c1Nc1cc(cc(c1)C)C)-c1cccnc1
InChI:   InChI=1/C21H18N4/c1-14-10-15(2)12-17(11-14)23-21-18-7-3-4-8-19(18)24-20(25-21)16-6-5-9-22-13-16/h3-13H,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.403 g/mol  logS: -6.44136  SlogP: 5.05224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571367  Sterimol/B1: 2.29734  Sterimol/B2: 4.90215  Sterimol/B3: 5.28766
  Sterimol/B4: 8.73763  Sterimol/L: 14.1439 
 
 Surface and Volume Properties
  Accessible surface: 575.792  Positive charged surface: 348.851  Negative charged surface: 216.094  Volume: 329.375
  Hydrophobic surface: 521.589  Hydrophilic surface: 54.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.