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CHEMDIV-ZINC03038486

 MMsINC code: MMs00906474
Type: Neutral
Formula: C25H30N2O2
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C25H30N2O2/c1-18-8-12-21(13-9-18)24-25(29)26(22-14-10-19(2)11-15-22)17-23(28)27(24)16-20-6-4-3-5-7-20/h3-9,12-13,19,22,24H,10-11,14-17H2,1-2H3/t19-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.86862  SlogP: 4.84772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257708  Sterimol/B1: 2.38205  Sterimol/B2: 4.1224  Sterimol/B3: 5.37915
  Sterimol/B4: 8.79677  Sterimol/L: 13.5626 
 
 Surface and Volume Properties
  Accessible surface: 606.641  Positive charged surface: 415.781  Negative charged surface: 190.86  Volume: 395.25
  Hydrophobic surface: 521.093  Hydrophilic surface: 85.548
 
 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.