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PUBCHEM-ZINC06736198

 MMsINC code: MMs03849952
Type: Ionized
Formula: C22H33N6O3+
SMILES:   O(C)c1cc(OC)ccc1C([NH+]1CCC(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)/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.545 g/mol  logS: -2.83557  SlogP: 1.2561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170823  Sterimol/B1: 2.4498  Sterimol/B2: 4.47286  Sterimol/B3: 5.83989
  Sterimol/B4: 11.7662  Sterimol/L: 16.7617 
 
 Surface and Volume Properties
  Accessible surface: 693.518  Positive charged surface: 517.374  Negative charged surface: 141.591  Volume: 423.625
  Hydrophobic surface: 546.658  Hydrophilic surface: 146.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03849951
PUBCHEM-ZINC06736198