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CHEMDIV-ZINC03657803

 MMsINC code: MMs00915372
Type: Neutral
Formula: C23H22N2O4
SMILES:   o1cccc1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1ccc(OC)cc1
InChI:   InChI=1/C23H22N2O4/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/h3-13,20-21H,14H2,1-2H3,(H,24,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.99377  SlogP: 3.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16976  Sterimol/B1: 2.036  Sterimol/B2: 3.24722  Sterimol/B3: 6.47268
  Sterimol/B4: 8.52902  Sterimol/L: 17.6728 
 
 Surface and Volume Properties
  Accessible surface: 654.086  Positive charged surface: 421.898  Negative charged surface: 232.188  Volume: 370.5
  Hydrophobic surface: 571.534  Hydrophilic surface: 82.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.