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COMGENEX-ZINC04381575

 MMsINC code: MMs01135558
Type: Tautomer
Formula: C24H30N4O3
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1cc(OC)ccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H30N4O3/c1-18-6-8-28-22(17-26-23(28)14-18)21(19-4-3-5-20(15-19)30-2)16-24(29)25-7-9-27-10-12-31-13-11-27/h3-6,8,14-15,17,21H,7,9-13,16H2,1-2H3,(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -3.07077  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681888  Sterimol/B1: 2.5522  Sterimol/B2: 2.9244  Sterimol/B3: 5.86489
  Sterimol/B4: 9.66739  Sterimol/L: 20.7051 
 
 Surface and Volume Properties
  Accessible surface: 747.131  Positive charged surface: 565.784  Negative charged surface: 181.347  Volume: 420.125
  Hydrophobic surface: 664.948  Hydrophilic surface: 82.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01135557
COMGENEX-ZINC04381575