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CHEMSTAR-ZINC04555147

 MMsINC code: MMs01118674
Type: Neutral
Formula: C25H23NO3
SMILES:   OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)C(C(=O)c1ccccc1)C
InChI:   InChI=1/C25H23NO3/c1-17-12-14-19(15-13-17)16-26-22-11-7-6-10-21(22)25(29,24(26)28)18(2)23(27)20-8-4-3-5-9-20/h3-15,18,29H,16H2,1-2H3/t18-,25-/m1/s1

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Potential Energy
Epot(MMFF94)=115.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.8256  SlogP: 4.82632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253555  Sterimol/B1: 2.35093  Sterimol/B2: 4.25764  Sterimol/B3: 5.68828
  Sterimol/B4: 8.19283  Sterimol/L: 15.5534 
 
 Surface and Volume Properties
  Accessible surface: 639.889  Positive charged surface: 365.522  Negative charged surface: 274.367  Volume: 383.75
  Hydrophobic surface: 545.009  Hydrophilic surface: 94.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.