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PUBCHEM-ZINC06047603

 MMsINC code: MMs03513481
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)c1cnn(c1NC(=O)CCC1CCCCC1)-c1ccccc1)CC
InChI:   InChI=1/C21H27N3O3/c1-2-27-21(26)18-15-22-24(17-11-7-4-8-12-17)20(18)23-19(25)14-13-16-9-5-3-6-10-16/h4,7-8,11-12,15-16H,2-3,5-6,9-10,13-14H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -5.95949  SlogP: 4.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633685  Sterimol/B1: 2.54291  Sterimol/B2: 3.74529  Sterimol/B3: 3.95691
  Sterimol/B4: 10.4674  Sterimol/L: 17.7981 
 
 Surface and Volume Properties
  Accessible surface: 667.149  Positive charged surface: 475.977  Negative charged surface: 191.173  Volume: 366.25
  Hydrophobic surface: 570.564  Hydrophilic surface: 96.585
 
 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.