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APOLLO-ZINC00163484

 MMsINC code: MMs00047189
Type: Ionized
Formula: C19H28N4+2
SMILES:   [NH+]1(CC[NH+](CC1)CC(Nc1ncccc1)C)Cc1ccccc1
InChI:   InChI=1/C19H26N4/c1-17(21-19-9-5-6-10-20-19)15-22-11-13-23(14-12-22)16-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3,(H,20,21)/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.461 g/mol  logS: -2.22541  SlogP: 0.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114331  Sterimol/B1: 2.36726  Sterimol/B2: 3.41469  Sterimol/B3: 4.33799
  Sterimol/B4: 8.66845  Sterimol/L: 16.0707 
 
 Surface and Volume Properties
  Accessible surface: 592.895  Positive charged surface: 440.683  Negative charged surface: 152.211  Volume: 342.875
  Hydrophobic surface: 511.087  Hydrophilic surface: 81.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00047187
APOLLO-ZINC00163484