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COMGENEX-ZINC05096624

 MMsINC code: MMs01174555
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NC(CC)C
InChI:   InChI=1/C24H29N3O3/c1-7-17(4)25-24(28)22-14-20(19-11-10-18(29-5)13-23(19)30-6)26-27(22)21-12-15(2)8-9-16(21)3/h8-14,17H,7H2,1-6H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.82436  SlogP: 4.70164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917748  Sterimol/B1: 2.07284  Sterimol/B2: 3.78019  Sterimol/B3: 6.67451
  Sterimol/B4: 7.07001  Sterimol/L: 18.0346 
 
 Surface and Volume Properties
  Accessible surface: 679.684  Positive charged surface: 471.122  Negative charged surface: 208.562  Volume: 411.5
  Hydrophobic surface: 589.598  Hydrophilic surface: 90.086
 
 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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Ions/Tautomers related molecules: no related molecules available.