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PUBCHEM-ZINC06083378

 MMsINC code: MMs03533562
Type: Neutral
Formula: C19H26N6O3+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)Cc3ccccc3)N(C1=2)CCO)C
InChI:   InChI=1/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-14-5-3-2-4-6-14/h2-6,26H,7-13H2,1H3,(H,21,27,28)/p+2

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Potential Energy
Epot(MMFF94)=49.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -2.3361  SlogP: -2.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737102  Sterimol/B1: 2.1579  Sterimol/B2: 3.72713  Sterimol/B3: 4.34296
  Sterimol/B4: 8.83641  Sterimol/L: 17.7576 
 
 Surface and Volume Properties
  Accessible surface: 641.021  Positive charged surface: 497.74  Negative charged surface: 143.281  Volume: 369.375
  Hydrophobic surface: 444.208  Hydrophilic surface: 196.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.