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CHEMDIV-ZINC06749250

 MMsINC code: MMs01011879
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C(=O)c1ccccc1NC(=O)c1nc(n2c1CCCCC2)-c1ccc(cc1)C)CC
InChI:   InChI=1/C25H27N3O3/c1-3-31-25(30)19-9-6-7-10-20(19)26-24(29)22-21-11-5-4-8-16-28(21)23(27-22)18-14-12-17(2)13-15-18/h6-7,9-10,12-15H,3-5,8,11,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.81664  SlogP: 5.28029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043062  Sterimol/B1: 2.48985  Sterimol/B2: 3.42135  Sterimol/B3: 4.13764
  Sterimol/B4: 10.0175  Sterimol/L: 16.0268 
 
 Surface and Volume Properties
  Accessible surface: 727.625  Positive charged surface: 493.407  Negative charged surface: 234.218  Volume: 410.5
  Hydrophobic surface: 644.079  Hydrophilic surface: 83.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.