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COMGENEX-ZINC06696964

 MMsINC code: MMs01188904
Type: Neutral
Formula: C21H27N3O4
SMILES:   O1CCCC1Cn1c2c(nc1C(NC(=O)C1CCCC1)C)cc(cc2)C(O)=O
InChI:   InChI=1/C21H27N3O4/c1-13(22-20(25)14-5-2-3-6-14)19-23-17-11-15(21(26)27)8-9-18(17)24(19)12-16-7-4-10-28-16/h8-9,11,13-14,16H,2-7,10,12H2,1H3,(H,22,25)(H,26,27)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.00747  SlogP: 3.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157965  Sterimol/B1: 1.969  Sterimol/B2: 5.41273  Sterimol/B3: 7.02941
  Sterimol/B4: 7.52452  Sterimol/L: 17.2307 
 
 Surface and Volume Properties
  Accessible surface: 657.013  Positive charged surface: 462.119  Negative charged surface: 194.894  Volume: 373.125
  Hydrophobic surface: 496.918  Hydrophilic surface: 160.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01188905
COMGENEX-ZINC06696964