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ANALYTICONDISCOVERY-ZINC08297051

 MMsINC code: MMs00039692
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CC(NC(=O)CC(C)(C)C)C2
InChI:   InChI=1/C24H27N3O3/c1-24(2,3)13-21(28)25-17-12-20-22(29)26-19-10-9-16(15-7-5-4-6-8-15)11-18(19)23(30)27(20)14-17/h4-11,17,20H,12-14H2,1-3H3,(H,25,28)(H,26,29)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -6.4803  SlogP: 3.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278911  Sterimol/B1: 2.68431  Sterimol/B2: 3.64645  Sterimol/B3: 4.46481
  Sterimol/B4: 7.95635  Sterimol/L: 20.7999 
 
 Surface and Volume Properties
  Accessible surface: 686.935  Positive charged surface: 422.11  Negative charged surface: 253.833  Volume: 396.25
  Hydrophobic surface: 512.969  Hydrophilic surface: 173.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.