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IBS-ZINC05218661

 MMsINC code: MMs01932368
Type: Neutral
Formula: C27H22N2O2
SMILES:   Oc1c2c(ccc1C1=NN(C(=O)c3ccc(cc3)C)C(C1)c1ccccc1)cccc2
InChI:   InChI=1/C27H22N2O2/c1-18-11-13-21(14-12-18)27(31)29-25(20-8-3-2-4-9-20)17-24(28-29)23-16-15-19-7-5-6-10-22(19)26(23)30/h2-16,25,30H,17H2,1H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=153.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -7.51947  SlogP: 5.94082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784176  Sterimol/B1: 2.15418  Sterimol/B2: 3.86315  Sterimol/B3: 4.41856
  Sterimol/B4: 12.1187  Sterimol/L: 16.1631 
 
 Surface and Volume Properties
  Accessible surface: 672.148  Positive charged surface: 377.863  Negative charged surface: 285.089  Volume: 401
  Hydrophobic surface: 624.867  Hydrophilic surface: 47.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.