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PUBCHEM-ZINC02548460

 MMsINC code: MMs02899263
Type: Ionized
Formula: C19H31N5O+2
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc2c1cccc2)CC[NH+](C)C
InChI:   InChI=1/C19H29N5O/c1-23(2)11-8-18-21-17-7-4-3-6-16(17)19(22-18)20-9-5-10-24-12-14-25-15-13-24/h3-4,6-7H,5,8-15H2,1-2H3,(H,20,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -2.34924  SlogP: -0.96613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041134  Sterimol/B1: 2.30604  Sterimol/B2: 3.0594  Sterimol/B3: 4.42744
  Sterimol/B4: 10.7467  Sterimol/L: 17.2246 
 
 Surface and Volume Properties
  Accessible surface: 679.525  Positive charged surface: 573.624  Negative charged surface: 100.761  Volume: 364.875
  Hydrophobic surface: 540.706  Hydrophilic surface: 138.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02899262
PUBCHEM-ZINC02548460