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PUBCHEM-ZINC06736198

 MMsINC code: MMs03849951
Type: Neutral
Formula: C22H32N6O3
SMILES:   O(C)c1cc(OC)ccc1C(N1CCC(CC1)C(=O)N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C22H32N6O3/c1-30-17-8-9-18(19(14-17)31-2)20(27-12-10-15(11-13-27)21(23)29)22-24-25-26-28(22)16-6-4-3-5-7-16/h8-9,14-16,20H,3-7,10-13H2,1-2H3,(H2,23,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=84.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -2.85996  SlogP: 2.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126593  Sterimol/B1: 2.56667  Sterimol/B2: 4.20622  Sterimol/B3: 4.93744
  Sterimol/B4: 11.4151  Sterimol/L: 15.82 
 
 Surface and Volume Properties
  Accessible surface: 669.617  Positive charged surface: 487.331  Negative charged surface: 148.313  Volume: 411.625
  Hydrophobic surface: 531.338  Hydrophilic surface: 138.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03849952
PUBCHEM-ZINC06736198