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COMGENEX-ZINC06704399

 MMsINC code: MMs01189038
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CC)c1c2cc(n(c2ccc1)CCC)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H30N2O2/c1-4-16-26-21-12-9-13-23(28-5-2)20(21)17-22(26)24(27)25-18(3)14-15-19-10-7-6-8-11-19/h6-13,17-18H,4-5,14-16H2,1-3H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.13276  SlogP: 5.46747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088508  Sterimol/B1: 2.0835  Sterimol/B2: 2.52546  Sterimol/B3: 6.19685
  Sterimol/B4: 12.8062  Sterimol/L: 17.3399 
 
 Surface and Volume Properties
  Accessible surface: 723.298  Positive charged surface: 469.104  Negative charged surface: 249.099  Volume: 399.5
  Hydrophobic surface: 627.33  Hydrophilic surface: 95.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.