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CHEMDIV-ZINC04672500

 MMsINC code: MMs00941205
Type: Neutral
Formula: C22H32N2O4
SMILES:   O(C)c1cc(ccc1OC)C1N(CCCC)C(=O)CN(C1=O)C1CCCCC1
InChI:   InChI=1/C22H32N2O4/c1-4-5-13-23-20(25)15-24(17-9-7-6-8-10-17)22(26)21(23)16-11-12-18(27-2)19(14-16)28-3/h11-12,14,17,21H,4-10,13,15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -4.25654  SlogP: 3.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250659  Sterimol/B1: 2.17135  Sterimol/B2: 4.96782  Sterimol/B3: 5.18172
  Sterimol/B4: 12.8635  Sterimol/L: 14.3523 
 
 Surface and Volume Properties
  Accessible surface: 682.978  Positive charged surface: 541.589  Negative charged surface: 141.389  Volume: 389.5
  Hydrophobic surface: 596.679  Hydrophilic surface: 86.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.