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PUBCHEM-ZINC06119433

 MMsINC code: MMs03548372
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)c1cc(n(CC=C)c1C)C
InChI:   InChI=1/C25H26N2O3/c1-4-13-27-16(2)14-20(17(27)3)23(28)15-30-25(29)24-18-9-5-7-11-21(18)26-22-12-8-6-10-19(22)24/h4-5,7,9,11,14H,1,6,8,10,12-13,15H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.00345  SlogP: 5.02398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834604  Sterimol/B1: 2.29126  Sterimol/B2: 5.78085  Sterimol/B3: 6.37078
  Sterimol/B4: 6.66413  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 709.66  Positive charged surface: 436.066  Negative charged surface: 268.207  Volume: 403.875
  Hydrophobic surface: 573.645  Hydrophilic surface: 136.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.