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COMGENEX-ZINC06711150

 MMsINC code: MMs01191268
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)CN(C)C)Cc1ccccc1)cc(cc2)C(O)=O)C
InChI:   InChI=1/C23H28N4O4/c1-26(2)15-21(28)24-19(13-16-7-5-4-6-8-16)22-25-18-14-17(23(29)30)9-10-20(18)27(22)11-12-31-3/h4-10,14,19H,11-13,15H2,1-3H3,(H,24,28)(H,29,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.51584  SlogP: 2.70437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12123  Sterimol/B1: 2.11881  Sterimol/B2: 4.22338  Sterimol/B3: 6.49915
  Sterimol/B4: 8.8037  Sterimol/L: 17.638 
 
 Surface and Volume Properties
  Accessible surface: 710.913  Positive charged surface: 519.064  Negative charged surface: 191.849  Volume: 412.625
  Hydrophobic surface: 567.06  Hydrophilic surface: 143.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01191269
COMGENEX-ZINC06711150