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PUBCHEM-ZINC05481851

 MMsINC code: MMs03282036
Type: Ionized
Formula: C20H32N7O3+
SMILES:   O1CC[NH+](CC1)CCNc1nc(nc(n1)NC(C)C)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C20H31N7O3/c1-14(2)22-19-24-18(21-7-8-27-9-11-30-12-10-27)25-20(26-19)23-16-6-5-15(28-3)13-17(16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H3,21,22,23,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=15.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.522 g/mol  logS: -4.38882  SlogP: 0.7797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332545  Sterimol/B1: 2.42028  Sterimol/B2: 2.50342  Sterimol/B3: 4.1847
  Sterimol/B4: 12.3506  Sterimol/L: 17.8611 
 
 Surface and Volume Properties
  Accessible surface: 759  Positive charged surface: 638.404  Negative charged surface: 120.595  Volume: 413.625
  Hydrophobic surface: 571.427  Hydrophilic surface: 187.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03282035
PUBCHEM-ZINC05481851