MMsINC Database Search


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MMsINC code: MMs03698947

Type: Neutral
Formula: C₁₉H₁₉N₄O+

SMILES:

O=C(NNC=1c2c(CCC=1)cccc2)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N4O/c1-13-18(23-12-5-4-11-17(23)20-13)19(24)22-21-16-10-6-8-14-7-2-3-9-15(14)16/h2-5,7,9-12,21H,6,8H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.679 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -4.61114	SlogP: 2.28349	Reactive groups: 0

Topological Properties
Globularity: 0.095467	Sterimol/B1: 2.32263	Sterimol/B2: 2.97831	Sterimol/B3: 4.78628
Sterimol/B4: 7.47733	Sterimol/L: 16.7734

Surface and Volume Properties
Accessible surface: 590.427	Positive charged surface: 374.17	Negative charged surface: 216.257	Volume: 313.875
Hydrophobic surface: 476.243	Hydrophilic surface: 114.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.