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CHEMBLOCK-ZINC04742762

 MMsINC code: MMs00575511
Type: Neutral
Formula: C21H24N2O4
SMILES:   OC(=O)CNC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24N2O4/c1-14(2)16-10-8-15(9-11-16)12-18(21(27)22-13-19(24)25)23-20(26)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -5.03315  SlogP: 2.35187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893327  Sterimol/B1: 2.41881  Sterimol/B2: 2.95012  Sterimol/B3: 4.48191
  Sterimol/B4: 10.8147  Sterimol/L: 16.9435 
 
 Surface and Volume Properties
  Accessible surface: 664.908  Positive charged surface: 393.918  Negative charged surface: 270.991  Volume: 363.25
  Hydrophobic surface: 453.596  Hydrophilic surface: 211.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00575512
CHEMBLOCK-ZINC04742762