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CHEMDIV-ZINC06858155

 MMsINC code: MMs01047685
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NC1CCCCC1)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H30N2O/c1-19-11-13-20(14-12-19)17-27-18-21(23-9-5-6-10-24(23)27)15-16-25(28)26-22-7-3-2-4-8-22/h5-6,9-14,18,22H,2-4,7-8,15-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -5.37127  SlogP: 5.64589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474819  Sterimol/B1: 2.11468  Sterimol/B2: 2.96784  Sterimol/B3: 5.6669
  Sterimol/B4: 8.16503  Sterimol/L: 21.145 
 
 Surface and Volume Properties
  Accessible surface: 706.598  Positive charged surface: 474.622  Negative charged surface: 227.159  Volume: 398.125
  Hydrophobic surface: 647.942  Hydrophilic surface: 58.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.