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CHEMDIV-ZINC06803627

 MMsINC code: MMs01030781
Type: Neutral
Formula: C25H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCC1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C25H28N2O2/c1-2-18-12-14-19(15-13-18)17-27-23-11-7-6-10-21(23)22(24(27)25(28)29)16-26-20-8-4-3-5-9-20/h2,6-7,10-15,20,26H,1,3-5,8-9,16-17H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.76734  SlogP: 5.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746027  Sterimol/B1: 2.16947  Sterimol/B2: 4.22674  Sterimol/B3: 6.15501
  Sterimol/B4: 7.03071  Sterimol/L: 19.4451 
 
 Surface and Volume Properties
  Accessible surface: 675.476  Positive charged surface: 422.975  Negative charged surface: 247.987  Volume: 399.375
  Hydrophobic surface: 545.217  Hydrophilic surface: 130.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.