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CHEMDIV-ZINC03036329

 MMsINC code: MMs00906216
Type: Neutral
Formula: C26H32N2O2
SMILES:   O=C1N(CC(=O)N(CCc2ccc(cc2)C)C1c1ccccc1C)C1CCCCC1
InChI:   InChI=1/C26H32N2O2/c1-19-12-14-21(15-13-19)16-17-27-24(29)18-28(22-9-4-3-5-10-22)26(30)25(27)23-11-7-6-8-20(23)2/h6-8,11-15,22,25H,3-5,9-10,16-18H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.88879  SlogP: 4.68621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826131  Sterimol/B1: 3.01338  Sterimol/B2: 3.50004  Sterimol/B3: 5.12976
  Sterimol/B4: 8.04998  Sterimol/L: 19.3697 
 
 Surface and Volume Properties
  Accessible surface: 688.707  Positive charged surface: 455.08  Negative charged surface: 233.627  Volume: 415.25
  Hydrophobic surface: 637.476  Hydrophilic surface: 51.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.