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ASINEX-ZINC00866616

 MMsINC code: MMs00199864
Type: Neutral
Formula: C28H25NO2
SMILES:   O=C1N(c2c(cc(cc2C)C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C28H25NO2/c1-15-13-16(2)25(17(3)14-15)29-26(30)23-22-18-9-5-7-11-20(18)28(4,24(23)27(29)31)21-12-8-6-10-19(21)22/h5-14,22-24H,1-4H3/t22-,23-,24-,28+/m1/s1

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Potential Energy
Epot(MMFF94)=187.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.49283  SlogP: 5.18256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145046  Sterimol/B1: 4.41557  Sterimol/B2: 4.52885  Sterimol/B3: 4.92422
  Sterimol/B4: 5.91001  Sterimol/L: 15.9999 
 
 Surface and Volume Properties
  Accessible surface: 649.626  Positive charged surface: 357.427  Negative charged surface: 292.2  Volume: 401.5
  Hydrophobic surface: 586.817  Hydrophilic surface: 62.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.