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PUBCHEM-ZINC05846119

 MMsINC code: MMs03413679
Type: Ionized
Formula: C19H29N4O2+
SMILES:   O(CC([NH2+]CCN(CC)COc1ncccc1)CC)c1ncccc1
InChI:   InChI=1/C19H28N4O2/c1-3-17(15-24-18-9-5-7-11-21-18)20-13-14-23(4-2)16-25-19-10-6-8-12-22-19/h5-12,17,20H,3-4,13-16H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -1.58835  SlogP: 1.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104574  Sterimol/B1: 2.41442  Sterimol/B2: 3.02882  Sterimol/B3: 6.70526
  Sterimol/B4: 7.92892  Sterimol/L: 18.3679 
 
 Surface and Volume Properties
  Accessible surface: 684.222  Positive charged surface: 520.232  Negative charged surface: 163.99  Volume: 365.875
  Hydrophobic surface: 587.674  Hydrophilic surface: 96.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03413678
PUBCHEM-ZINC05846119