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ANALYTICONDISCOVERY-ZINC05415120

 MMsINC code: MMs00037158
Type: Neutral
Formula: C24H34N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C3CCCCC3)C2)=C(C=C1)C1CCCCC1
InChI:   InChI=1/C24H34N2O2/c27-22-12-11-21(18-7-3-1-4-8-18)23-20-13-17(15-26(22)23)14-25(16-20)24(28)19-9-5-2-6-10-19/h11-12,17-20H,1-10,13-16H2/t17-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -5.62752  SlogP: 4.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165959  Sterimol/B1: 3.29427  Sterimol/B2: 3.98113  Sterimol/B3: 6.00358
  Sterimol/B4: 6.32263  Sterimol/L: 16.3608 
 
 Surface and Volume Properties
  Accessible surface: 612.825  Positive charged surface: 464.636  Negative charged surface: 148.189  Volume: 390.125
  Hydrophobic surface: 568.219  Hydrophilic surface: 44.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.