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CHEMDIV-ZINC03649624

 MMsINC code: MMs00913903
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1c2c(OCC1C(=O)Nc1cc3c(nc(N4CCCCC4)cc3C)cc1)cccc2
InChI:   InChI=1/C24H25N3O3/c1-16-13-23(27-11-5-2-6-12-27)26-19-10-9-17(14-18(16)19)25-24(28)22-15-29-20-7-3-4-8-21(20)30-22/h3-4,7-10,13-14,22H,2,5-6,11-12,15H2,1H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.68619  SlogP: 4.31202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278029  Sterimol/B1: 2.25282  Sterimol/B2: 3.23603  Sterimol/B3: 3.96089
  Sterimol/B4: 7.5517  Sterimol/L: 22.198 
 
 Surface and Volume Properties
  Accessible surface: 688.87  Positive charged surface: 471.345  Negative charged surface: 212.855  Volume: 390.75
  Hydrophobic surface: 607.741  Hydrophilic surface: 81.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.