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PUBCHEM-ZINC02548518

 MMsINC code: MMs02899296
Type: Ionized
Formula: C20H35N5+2
SMILES:   [NH+](CCCCNc1nc(nc2c1cccc2)CC[NH+](C)C)(CC)CC
InChI:   InChI=1/C20H33N5/c1-5-25(6-2)15-10-9-14-21-20-17-11-7-8-12-18(17)22-19(23-20)13-16-24(3)4/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3,(H,21,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.535 g/mol  logS: -2.91395  SlogP: 0.43357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050892  Sterimol/B1: 2.44518  Sterimol/B2: 3.3893  Sterimol/B3: 5.11525
  Sterimol/B4: 10.3587  Sterimol/L: 17.5324 
 
 Surface and Volume Properties
  Accessible surface: 722.763  Positive charged surface: 584.425  Negative charged surface: 132.768  Volume: 386.25
  Hydrophobic surface: 563.116  Hydrophilic surface: 159.647
 
 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:


MMs02899295
PUBCHEM-ZINC02548518