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PUBCHEM-ZINC01212170

 MMsINC code: MMs02788779
Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C(N\C(=C/c1c2c(ccc1)cccc2)\C(=O)N1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C25H24N2O2/c1-18-11-13-20(14-12-18)24(28)26-23(25(29)27-15-4-5-16-27)17-21-9-6-8-19-7-2-3-10-22(19)21/h2-3,6-14,17H,4-5,15-16H2,1H3,(H,26,28)/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.84104  SlogP: 4.54152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980252  Sterimol/B1: 3.95136  Sterimol/B2: 4.31367  Sterimol/B3: 4.93202
  Sterimol/B4: 7.25554  Sterimol/L: 18.2837 
 
 Surface and Volume Properties
  Accessible surface: 659.159  Positive charged surface: 402.525  Negative charged surface: 250.097  Volume: 385
  Hydrophobic surface: 614.664  Hydrophilic surface: 44.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.