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CHEMDIV-ZINC06803364

 MMsINC code: MMs01030513
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CCCNCc1c2c(n(Cc3cc(ccc3C)C)c1C(O)=O)cccc2)C
InChI:   InChI=1/C23H28N2O3/c1-16-9-10-17(2)18(13-16)15-25-21-8-5-4-7-19(21)20(22(25)23(26)27)14-24-11-6-12-28-3/h4-5,7-10,13,24H,6,11-12,14-15H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.49176  SlogP: 4.66354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118866  Sterimol/B1: 2.18651  Sterimol/B2: 3.45326  Sterimol/B3: 5.25445
  Sterimol/B4: 10.9637  Sterimol/L: 17.4918 
 
 Surface and Volume Properties
  Accessible surface: 678.404  Positive charged surface: 468.987  Negative charged surface: 204.761  Volume: 386.875
  Hydrophobic surface: 573.086  Hydrophilic surface: 105.318
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.