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PUBCHEM-ZINC04111661

 MMsINC code: MMs03092122
Type: Ionized
Formula: C20H29N4O2+
SMILES:   O=C1N=C2C(C=C1C(=O)NCCC[NH+](C)C1CCCCC1)=C(NC=C2)C
InChI:   InChI=1/C20H28N4O2/c1-14-16-13-17(20(26)23-18(16)9-11-21-14)19(25)22-10-6-12-24(2)15-7-4-3-5-8-15/h9,11,13,15,21H,3-8,10,12H2,1-2H3,(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=39.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -3.56387  SlogP: 0.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215991  Sterimol/B1: 2.0863  Sterimol/B2: 3.45318  Sterimol/B3: 3.69173
  Sterimol/B4: 6.89332  Sterimol/L: 21.2601 
 
 Surface and Volume Properties
  Accessible surface: 654.579  Positive charged surface: 478.235  Negative charged surface: 176.344  Volume: 367.125
  Hydrophobic surface: 502.099  Hydrophilic surface: 152.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs03092121
PUBCHEM-ZINC04111661