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PUBCHEM-ZINC06067145

 MMsINC code: MMs03520071
Type: Neutral
Formula: C20H27N6O4+
SMILES:   O(CC(O)CN1C2=C(NC1=[N+]1CCNCC1)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C20H26N6O4/c1-13-4-3-5-15(10-13)30-12-14(27)11-26-16-17(24(2)20(29)23-18(16)28)22-19(26)25-8-6-21-7-9-25/h3-5,10,14,21,27H,6-9,11-12H2,1-2H3,(H,23,28,29)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.474 g/mol  logS: -2.78028  SlogP: -1.03768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873338  Sterimol/B1: 2.38055  Sterimol/B2: 5.83211  Sterimol/B3: 5.89832
  Sterimol/B4: 6.86553  Sterimol/L: 18.3036 
 
 Surface and Volume Properties
  Accessible surface: 681.401  Positive charged surface: 506.198  Negative charged surface: 175.203  Volume: 382.625
  Hydrophobic surface: 484.156  Hydrophilic surface: 197.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules


MMs03520072
PUBCHEM-ZINC06067145