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MMsINC code: MMs03397165

Type: Ionized
Formula: C₁₉H₁₉N₄O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18N4O/c1-24-11-6-7-14-13(10-11)12-8-9-20-18(17(12)21-14)19-22-15-4-2-3-5-16(15)23-19/h2-7,10,18,20-21H,8-9H2,1H3,(H,22,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2903 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -3.79748	SlogP: 2.35717	Reactive groups: 0

Topological Properties
Globularity: 0.0460926	Sterimol/B1: 2.65176	Sterimol/B2: 3.38523	Sterimol/B3: 4.02817
Sterimol/B4: 7.78129	Sterimol/L: 17.4257

Surface and Volume Properties
Accessible surface: 581.09	Positive charged surface: 405.511	Negative charged surface: 169.353	Volume: 311.25
Hydrophobic surface: 489.842	Hydrophilic surface: 91.248

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03397164
PUBCHEM-ZINC05817938