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COMGENEX-ZINC06740371

 MMsINC code: MMs01199204
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)NCCC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H30N2O3/c1-16(2)12-13-25-23(27)14-19(18-9-7-11-22(28-3)24(18)29-4)20-15-26-21-10-6-5-8-17(20)21/h5-11,15-16,19,26H,12-14H2,1-4H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.06694  SlogP: 4.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130562  Sterimol/B1: 3.25791  Sterimol/B2: 4.52553  Sterimol/B3: 6.31812
  Sterimol/B4: 8.36034  Sterimol/L: 18.5775 
 
 Surface and Volume Properties
  Accessible surface: 703.49  Positive charged surface: 510.996  Negative charged surface: 190.62  Volume: 403.75
  Hydrophobic surface: 575.367  Hydrophilic surface: 128.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.