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CHEMDIV-ZINC04669219

 MMsINC code: MMs00940773
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)CCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H30N2O3/c1-4-28-22-12-10-18(16-23(22)29-5-2)14-15-25-24(27)13-11-19-17-26(3)21-9-7-6-8-20(19)21/h6-10,12,16-17H,4-5,11,13-15H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.24286  SlogP: 4.62634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200941  Sterimol/B1: 2.47043  Sterimol/B2: 3.21423  Sterimol/B3: 4.30514
  Sterimol/B4: 8.65791  Sterimol/L: 22.083 
 
 Surface and Volume Properties
  Accessible surface: 766.788  Positive charged surface: 546.297  Negative charged surface: 215.924  Volume: 410.75
  Hydrophobic surface: 647.142  Hydrophilic surface: 119.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.