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CHEMBRIDGE-ZINC02313811

 MMsINC code: MMs00706967
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(C)C)cccc2
InChI:   InChI=1/C23H27N3O3/c1-15(2)13-25-14-16(18-10-6-7-11-20(18)25)12-19-21(27)24-23(29)26(22(19)28)17-8-4-3-5-9-17/h6-7,10-12,14-15,17H,3-5,8-9,13H2,1-2H3,(H,24,27,29)/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.09091  SlogP: 4.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123314  Sterimol/B1: 1.98546  Sterimol/B2: 3.25991  Sterimol/B3: 5.26045
  Sterimol/B4: 9.39899  Sterimol/L: 15.3216 
 
 Surface and Volume Properties
  Accessible surface: 655.413  Positive charged surface: 436.556  Negative charged surface: 214.103  Volume: 383.25
  Hydrophobic surface: 502.641  Hydrophilic surface: 152.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.