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CHEMDIV-ZINC06877173

 MMsINC code: MMs01052303
Type: Neutral
Formula: C21H33N3O4
SMILES:   O(C)c1c(OC)cc(NC(=O)N2CCC(CC2)CN2CCCCC2)cc1OC
InChI:   InChI=1/C21H33N3O4/c1-26-18-13-17(14-19(27-2)20(18)28-3)22-21(25)24-11-7-16(8-12-24)15-23-9-5-4-6-10-23/h13-14,16H,4-12,15H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=84.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.512 g/mol  logS: -2.75409  SlogP: 3.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377337  Sterimol/B1: 2.41954  Sterimol/B2: 3.23346  Sterimol/B3: 4.44028
  Sterimol/B4: 9.33817  Sterimol/L: 20.1454 
 
 Surface and Volume Properties
  Accessible surface: 701.802  Positive charged surface: 615.255  Negative charged surface: 86.5468  Volume: 392
  Hydrophobic surface: 651.733  Hydrophilic surface: 50.069
 
 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


MMs01052304
CHEMDIV-ZINC06877173