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ENAMINE-ZINC06849439

 MMsINC code: MMs01705347
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C)C1CCCC1
InChI:   InChI=1/C24H27N3O3/c1-16-7-6-8-18(13-16)25-24(30)20-11-4-5-12-21(20)26-23(29)17-14-22(28)27(15-17)19-9-2-3-10-19/h4-8,11-13,17,19H,2-3,9-10,14-15H2,1H3,(H,25,30)(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.84062  SlogP: 3.97692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039955  Sterimol/B1: 3.73787  Sterimol/B2: 3.90851  Sterimol/B3: 4.16792
  Sterimol/B4: 8.11742  Sterimol/L: 19.5872 
 
 Surface and Volume Properties
  Accessible surface: 690.758  Positive charged surface: 441.159  Negative charged surface: 249.598  Volume: 396.75
  Hydrophobic surface: 604.144  Hydrophilic surface: 86.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.