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CHEMDIV-ZINC04572191

 MMsINC code: MMs00938179
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCC1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-25-21(15-9-11-16(28-2)12-10-15)20(18-7-3-4-8-19(18)23(25)27)22(26)24-14-17-6-5-13-29-17/h3-4,7-12,17,20-21H,5-6,13-14H2,1-2H3,(H,24,26)/t17-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.16932  SlogP: 2.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211061  Sterimol/B1: 2.05158  Sterimol/B2: 3.06572  Sterimol/B3: 8.44552
  Sterimol/B4: 8.92671  Sterimol/L: 15.4029 
 
 Surface and Volume Properties
  Accessible surface: 660.223  Positive charged surface: 490.755  Negative charged surface: 169.467  Volume: 381.25
  Hydrophobic surface: 589.949  Hydrophilic surface: 70.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.