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COMGENEX-ZINC04708948

 MMsINC code: MMs01153604
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCCCCCC)c1nccnc1
InChI:   InChI=1/C22H30N4O2/c1-2-3-4-8-13-25-21(27)12-17-26(16-11-19-9-6-5-7-10-19)22(28)20-18-23-14-15-24-20/h5-7,9-10,14-15,18H,2-4,8,11-13,16-17H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.02016  SlogP: 3.24807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026922  Sterimol/B1: 2.19902  Sterimol/B2: 4.12406  Sterimol/B3: 4.78794
  Sterimol/B4: 9.08169  Sterimol/L: 21.7419 
 
 Surface and Volume Properties
  Accessible surface: 728.376  Positive charged surface: 537.279  Negative charged surface: 191.097  Volume: 396.5
  Hydrophobic surface: 615.257  Hydrophilic surface: 113.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.