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PUBCHEM-ZINC02548458

 MMsINC code: MMs02899261
Type: Ionized
Formula: C19H33N5+2
SMILES:   [NH+](CCCNc1nc(nc2c1cccc2)CC[NH+](C)C)(CC)CC
InChI:   InChI=1/C19H31N5/c1-5-24(6-2)14-9-13-20-19-16-10-7-8-11-17(16)21-18(22-19)12-15-23(3)4/h7-8,10-11H,5-6,9,12-15H2,1-4H3,(H,20,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.508 g/mol  logS: -2.71218  SlogP: 0.04347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658593  Sterimol/B1: 2.41455  Sterimol/B2: 5.08444  Sterimol/B3: 6.6938
  Sterimol/B4: 6.99613  Sterimol/L: 16.8177 
 
 Surface and Volume Properties
  Accessible surface: 687.368  Positive charged surface: 551.963  Negative charged surface: 130.274  Volume: 370.25
  Hydrophobic surface: 527.024  Hydrophilic surface: 160.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02899260
PUBCHEM-ZINC02548458