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CHEMDIV-ZINC04711631

 MMsINC code: MMs00943310
Type: Neutral
Formula: C22H32N2O4
SMILES:   O(C)c1cc(ccc1OC)CCN1CC(CC1=O)C(=O)NC1CCCCC1C
InChI:   InChI=1/C22H32N2O4/c1-15-6-4-5-7-18(15)23-22(26)17-13-21(25)24(14-17)11-10-16-8-9-19(27-2)20(12-16)28-3/h8-9,12,15,17-18H,4-7,10-11,13-14H2,1-3H3,(H,23,26)/t15-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.21997  SlogP: 2.78967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365039  Sterimol/B1: 2.19372  Sterimol/B2: 3.78282  Sterimol/B3: 5.53929
  Sterimol/B4: 6.48411  Sterimol/L: 21.0259 
 
 Surface and Volume Properties
  Accessible surface: 695.971  Positive charged surface: 537.481  Negative charged surface: 158.49  Volume: 391.125
  Hydrophobic surface: 594.107  Hydrophilic surface: 101.864
 
 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.