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COMGENEX-ZINC04925454

 MMsINC code: MMs01169806
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N(CCCC)CCC(=O)NC(CCc1ccccc1)C)c1nccnc1
InChI:   InChI=1/C22H30N4O2/c1-3-4-15-26(22(28)20-17-23-13-14-24-20)16-12-21(27)25-18(2)10-11-19-8-6-5-7-9-19/h5-9,13-14,17-18H,3-4,10-12,15-16H2,1-2H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -2.5187  SlogP: 3.24647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580755  Sterimol/B1: 3.40225  Sterimol/B2: 4.12757  Sterimol/B3: 4.57409
  Sterimol/B4: 8.06581  Sterimol/L: 20.3 
 
 Surface and Volume Properties
  Accessible surface: 707.78  Positive charged surface: 505.789  Negative charged surface: 201.992  Volume: 395.875
  Hydrophobic surface: 583.814  Hydrophilic surface: 123.966
 
 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.