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COMGENEX-ZINC06712959

 MMsINC code: MMs01192189
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H30N2O2/c1-17(2)13-14-25-24(27)15-21(18-9-11-19(28-4)12-10-18)22-16-26(3)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)=84.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.91057  SlogP: 5.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132964  Sterimol/B1: 4.26159  Sterimol/B2: 5.24615  Sterimol/B3: 5.30146
  Sterimol/B4: 7.46674  Sterimol/L: 18.86 
 
 Surface and Volume Properties
  Accessible surface: 714.501  Positive charged surface: 513.232  Negative charged surface: 198.276  Volume: 399.125
  Hydrophobic surface: 625.51  Hydrophilic surface: 88.991
 
 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.