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CHEMDIV-ZINC02912766

 MMsINC code: MMs00889702
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC)c1ccc(cc1OC)CNC(=O)CCCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O3/c1-4-28-21-13-12-17(14-22(21)27-3)15-24-23(26)11-7-8-18-16-25(2)20-10-6-5-9-19(18)20/h5-6,9-10,12-14,16H,4,7-8,11,15H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.05595  SlogP: 4.85027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247727  Sterimol/B1: 2.52492  Sterimol/B2: 4.00237  Sterimol/B3: 4.59498
  Sterimol/B4: 7.24088  Sterimol/L: 21.9282 
 
 Surface and Volume Properties
  Accessible surface: 739.6  Positive charged surface: 540.696  Negative charged surface: 194.342  Volume: 390.625
  Hydrophobic surface: 635.644  Hydrophilic surface: 103.956
 
 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.