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CHEMDIV-ZINC06877207

 MMsINC code: MMs01052371
Type: Neutral
Formula: C22H35N3O4
SMILES:   O(C)c1c(OC)cc(NC(=O)N2CCC(CC2)CN2CCC(CC2)C)cc1OC
InChI:   InChI=1/C22H35N3O4/c1-16-5-9-24(10-6-16)15-17-7-11-25(12-8-17)22(26)23-18-13-19(27-2)21(29-4)20(14-18)28-3/h13-14,16-17H,5-12,15H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=87.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.539 g/mol  logS: -3.26931  SlogP: 3.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423224  Sterimol/B1: 2.45735  Sterimol/B2: 4.82067  Sterimol/B3: 5.055
  Sterimol/B4: 6.8945  Sterimol/L: 21.257 
 
 Surface and Volume Properties
  Accessible surface: 726.973  Positive charged surface: 629.506  Negative charged surface: 97.4669  Volume: 408.75
  Hydrophobic surface: 655.188  Hydrophilic surface: 71.785
 
 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


MMs01052372
CHEMDIV-ZINC06877207