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COMGENEX-ZINC06734835

 MMsINC code: MMs01197376
Type: Neutral
Formula: C17H26N2O3
SMILES:   O(CCO\C(=N\C(=O)c1cc(ccc1)C)\NC(C(C)C)C)C
InChI:   InChI=1/C17H26N2O3/c1-12(2)14(4)18-17(22-10-9-21-5)19-16(20)15-8-6-7-13(3)11-15/h6-8,11-12,14H,9-10H2,1-5H3,(H,18,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -3.76443  SlogP: 2.78832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117135  Sterimol/B1: 3.54651  Sterimol/B2: 4.09593  Sterimol/B3: 5.89026
  Sterimol/B4: 6.20772  Sterimol/L: 15.9297 
 
 Surface and Volume Properties
  Accessible surface: 622.171  Positive charged surface: 442.845  Negative charged surface: 179.326  Volume: 322.5
  Hydrophobic surface: 518.906  Hydrophilic surface: 103.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.