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COMGENEX-ZINC06704646

 MMsINC code: MMs01189076
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(NCCC(C)C)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H30N2O/c1-17(2)13-14-25-24(27)15-21(19-11-9-18(3)10-12-19)22-16-26(4)23-8-6-5-7-20(22)23/h5-12,16-17,21H,13-15H2,1-4H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -5.33411  SlogP: 5.53022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131864  Sterimol/B1: 2.56595  Sterimol/B2: 4.69406  Sterimol/B3: 5.07296
  Sterimol/B4: 10.4165  Sterimol/L: 18.2143 
 
 Surface and Volume Properties
  Accessible surface: 702.813  Positive charged surface: 481.014  Negative charged surface: 219.288  Volume: 391.875
  Hydrophobic surface: 624.396  Hydrophilic surface: 78.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.