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COMGENEX-ZINC06724621

 MMsINC code: MMs01195233
Type: Tautomer
Formula: C24H31N3O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCN(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H31N3O3/c1-26(2)13-12-25-24(28)15-19(17-10-11-22(29-4)23(14-17)30-5)20-16-27(3)21-9-7-6-8-18(20)21/h6-11,14,16,19H,12-13,15H2,1-5H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -3.29942  SlogP: 3.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198096  Sterimol/B1: 2.31094  Sterimol/B2: 3.87724  Sterimol/B3: 8.27439
  Sterimol/B4: 8.32193  Sterimol/L: 18.7428 
 
 Surface and Volume Properties
  Accessible surface: 749.931  Positive charged surface: 610.551  Negative charged surface: 136.584  Volume: 418.625
  Hydrophobic surface: 691.818  Hydrophilic surface: 58.113
 
 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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Parent related molecule:


MMs01195232
COMGENEX-ZINC06724621