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CHEMDIV-ZINC06877364

 MMsINC code: MMs01052685
Type: Neutral
Formula: C22H35N3O4
SMILES:   O(C)c1c(OC)cc(NC(=O)N2CCC(CC2)CN2CCCCCC2)cc1OC
InChI:   InChI=1/C22H35N3O4/c1-27-19-14-18(15-20(28-2)21(19)29-3)23-22(26)25-12-8-17(9-13-25)16-24-10-6-4-5-7-11-24/h14-15,17H,4-13,16H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=103.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.539 g/mol  logS: -2.95586  SlogP: 3.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432506  Sterimol/B1: 2.43771  Sterimol/B2: 3.35472  Sterimol/B3: 4.59617
  Sterimol/B4: 9.2617  Sterimol/L: 19.7015 
 
 Surface and Volume Properties
  Accessible surface: 712.255  Positive charged surface: 618.219  Negative charged surface: 94.0359  Volume: 408.125
  Hydrophobic surface: 662.814  Hydrophilic surface: 49.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01052686
CHEMDIV-ZINC06877364