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COMGENEX-ZINC06740348

 MMsINC code: MMs01199184
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(NCCC(C)C)CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H30N2O/c1-16(2)11-12-25-24(27)14-21(19-10-9-17(3)13-18(19)4)22-15-26-23-8-6-5-7-20(22)23/h5-10,13,15-16,21,26H,11-12,14H2,1-4H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -5.91402  SlogP: 5.46904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124877  Sterimol/B1: 2.53852  Sterimol/B2: 4.307  Sterimol/B3: 5.10184
  Sterimol/B4: 10.6612  Sterimol/L: 18.2219 
 
 Surface and Volume Properties
  Accessible surface: 678.844  Positive charged surface: 448.965  Negative charged surface: 227.911  Volume: 388.25
  Hydrophobic surface: 568.983  Hydrophilic surface: 109.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.