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COMGENEX-ZINC00700147

 MMsINC code: MMs01125249
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1C(CN(CC1C)C(=O)CCN(C(=O)c1nccnc1)CCc1ccccc1)C
InChI:   InChI=1/C22H28N4O3/c1-17-15-26(16-18(2)29-17)21(27)9-13-25(12-8-19-6-4-3-5-7-19)22(28)20-14-23-10-11-24-20/h3-7,10-11,14,17-18H,8-9,12-13,15-16H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -1.78543  SlogP: 2.18737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112154  Sterimol/B1: 2.56103  Sterimol/B2: 3.53706  Sterimol/B3: 6.47596
  Sterimol/B4: 9.70315  Sterimol/L: 17.3753 
 
 Surface and Volume Properties
  Accessible surface: 691.255  Positive charged surface: 494.963  Negative charged surface: 196.292  Volume: 395.5
  Hydrophobic surface: 568.038  Hydrophilic surface: 123.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.