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CHEMDIV-ZINC06752569

 MMsINC code: MMs01015773
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CCn1c2c(nc1CCNC(=O)C1CCCCC1)cccc2)c1ccc(cc1)CC
InChI:   InChI=1/C26H33N3O2/c1-2-20-12-14-22(15-13-20)31-19-18-29-24-11-7-6-10-23(24)28-25(29)16-17-27-26(30)21-8-4-3-5-9-21/h6-7,10-15,21H,2-5,8-9,16-19H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.42639  SlogP: 5.18304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106853  Sterimol/B1: 2.42332  Sterimol/B2: 2.9812  Sterimol/B3: 5.43846
  Sterimol/B4: 13.5013  Sterimol/L: 17.9888 
 
 Surface and Volume Properties
  Accessible surface: 772.654  Positive charged surface: 534.776  Negative charged surface: 237.879  Volume: 433.75
  Hydrophobic surface: 683.962  Hydrophilic surface: 88.692
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.