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NCID-ZINC01752940

 MMsINC code: MMs02362960
Type: Neutral
Formula: C29H31N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\N1C(=Nc2c(cccc2)C1=O)c1ccccc1)C(C)(
C)C
InChI:   InChI=1/C29H31N3O2/c1-28(2,3)22-16-19(17-23(25(22)33)29(4,5)6)18-30-32-26(20-12-8-7-9-13-20)31-24-15-11-10-14-21(24)27(32)34/h7-18,33H,1-6H3/b30-18+

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Potential Energy
Epot(MMFF94)=185.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.586 g/mol  logS: -8.91081  SlogP: 6.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144051  Sterimol/B1: 2.21953  Sterimol/B2: 3.72363  Sterimol/B3: 6.318
  Sterimol/B4: 9.77552  Sterimol/L: 17.2922 
 
 Surface and Volume Properties
  Accessible surface: 735.561  Positive charged surface: 446.495  Negative charged surface: 289.065  Volume: 461.375
  Hydrophobic surface: 575.123  Hydrophilic surface: 160.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.