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CHEMDIV-ZINC06877478

 MMsINC code: MMs01052896
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C24H27N3O3/c1-16-6-5-7-20(17(16)2)25-23(29)19-11-9-18(10-12-19)14-26-15-22(28)27-13-4-3-8-21(27)24(26)30/h5-7,9-12,21H,3-4,8,13-15H2,1-2H3,(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.99897  SlogP: 3.54544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999914  Sterimol/B1: 3.35648  Sterimol/B2: 3.73357  Sterimol/B3: 4.97475
  Sterimol/B4: 6.72874  Sterimol/L: 18.3261 
 
 Surface and Volume Properties
  Accessible surface: 675.582  Positive charged surface: 442.201  Negative charged surface: 233.381  Volume: 395
  Hydrophobic surface: 571.122  Hydrophilic surface: 104.46
 
 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.