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COMGENEX-ZINC04923135

 MMsINC code: MMs01169358
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(CC(C)C)CCC(=O)NC(CCc1ccccc1)C)c1nccnc1
InChI:   InChI=1/C22H30N4O2/c1-17(2)16-26(22(28)20-15-23-12-13-24-20)14-11-21(27)25-18(3)9-10-19-7-5-4-6-8-19/h4-8,12-13,15,17-18H,9-11,14,16H2,1-3H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -2.20525  SlogP: 3.10237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697862  Sterimol/B1: 3.34251  Sterimol/B2: 4.32499  Sterimol/B3: 4.53141
  Sterimol/B4: 7.73976  Sterimol/L: 19.3079 
 
 Surface and Volume Properties
  Accessible surface: 690.212  Positive charged surface: 484.308  Negative charged surface: 205.904  Volume: 395.125
  Hydrophobic surface: 553.578  Hydrophilic surface: 136.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.