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CHEMDIV-ZINC06732363

 MMsINC code: MMs01003775
Type: Neutral
Formula: C25H23NO3
SMILES:   OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H23NO3/c1-17-7-11-19(12-8-17)16-26-22-6-4-3-5-21(22)25(29,24(26)28)15-23(27)20-13-9-18(2)10-14-20/h3-14,29H,15-16H2,1-2H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=101.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.09775  SlogP: 4.88874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509727  Sterimol/B1: 2.76908  Sterimol/B2: 3.06073  Sterimol/B3: 4.82459
  Sterimol/B4: 8.9996  Sterimol/L: 19.2722 
 
 Surface and Volume Properties
  Accessible surface: 666.076  Positive charged surface: 382.499  Negative charged surface: 283.577  Volume: 381.375
  Hydrophobic surface: 592.012  Hydrophilic surface: 74.064
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.