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CHEMDIV-ZINC06901309

 MMsINC code: MMs01059217
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC2CCCC2)c1C(O)=O
InChI:   InChI=1/C24H28N2O3/c1-16-7-12-20-21(14-25-18-5-3-4-6-18)23(24(27)28)26(22(20)13-16)15-17-8-10-19(29-2)11-9-17/h7-13,18,25H,3-6,14-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.67973  SlogP: 5.26982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758077  Sterimol/B1: 2.33095  Sterimol/B2: 3.52336  Sterimol/B3: 4.54607
  Sterimol/B4: 10.075  Sterimol/L: 18.5737 
 
 Surface and Volume Properties
  Accessible surface: 678.886  Positive charged surface: 475.015  Negative charged surface: 199.946  Volume: 396
  Hydrophobic surface: 573.955  Hydrophilic surface: 104.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.