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CHEMDIV-ZINC05152201

 MMsINC code: MMs00993246
Type: Ionized
Formula: C18H23N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CC[NH+]1CCCCC1C
InChI:   InChI=1/C18H22N4O/c1-13-6-4-5-9-21(13)10-11-22-12-19-16-14-7-2-3-8-15(14)20-17(16)18(22)23/h2-3,7-8,12-13,20H,4-6,9-11H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -3.37942  SlogP: 1.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417622  Sterimol/B1: 2.22723  Sterimol/B2: 2.41638  Sterimol/B3: 4.15582
  Sterimol/B4: 6.52878  Sterimol/L: 18.1007 
 
 Surface and Volume Properties
  Accessible surface: 571.909  Positive charged surface: 402.188  Negative charged surface: 164.308  Volume: 312.125
  Hydrophobic surface: 445.496  Hydrophilic surface: 126.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00993245
CHEMDIV-ZINC05152201