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ASINEX-ZINC00729204

 MMsINC code: MMs00156127
Type: Neutral
Formula: C24H27NO4
SMILES:   O=C1C(C(OC)=O)C(CC(Nc2c3c(ccc2)cccc3)=C1C(=O)CCC)(C)C
InChI:   InChI=1/C24H27NO4/c1-5-9-19(26)20-18(14-24(2,3)21(22(20)27)23(28)29-4)25-17-13-8-11-15-10-6-7-12-16(15)17/h6-8,10-13,21,25H,5,9,14H2,1-4H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=131.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -6.45485  SlogP: 4.6632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242273  Sterimol/B1: 2.50151  Sterimol/B2: 3.3087  Sterimol/B3: 6.01982
  Sterimol/B4: 11.1651  Sterimol/L: 15.3474 
 
 Surface and Volume Properties
  Accessible surface: 662.789  Positive charged surface: 428.927  Negative charged surface: 221.627  Volume: 387.625
  Hydrophobic surface: 547.213  Hydrophilic surface: 115.576
 
 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.