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CHEMDIV-ZINC04760747

 MMsINC code: MMs00948315
Type: Neutral
Formula: C25H27N3O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C25H27N3O2/c1-30-23-14-8-7-13-22(23)28-24-20-12-6-5-11-19(20)21(17-27-24)25(29)26-16-15-18-9-3-2-4-10-18/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.10006  SlogP: 5.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287604  Sterimol/B1: 2.44791  Sterimol/B2: 4.61755  Sterimol/B3: 5.33989
  Sterimol/B4: 7.76355  Sterimol/L: 21.1727 
 
 Surface and Volume Properties
  Accessible surface: 720.937  Positive charged surface: 503.264  Negative charged surface: 207.082  Volume: 404
  Hydrophobic surface: 652.562  Hydrophilic surface: 68.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.