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MMsINC code: MMs02102648

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O1c2cccnc2NC(=O)C1CC[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-19-17(25-16-7-4-9-20-18(16)21-19)8-10-22-11-13-23(14-12-22)15-5-2-1-3-6-15/h1-7,9,17H,8,10-14H2,(H,20,21,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.849 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -2.78517	SlogP: 0.5763	Reactive groups: 0

Topological Properties
Globularity: 0.0401268	Sterimol/B1: 3.3123	Sterimol/B2: 3.51536	Sterimol/B3: 4.60389
Sterimol/B4: 5.36548	Sterimol/L: 19.042

Surface and Volume Properties
Accessible surface: 606.358	Positive charged surface: 430.636	Negative charged surface: 175.722	Volume: 335.75
Hydrophobic surface: 467.961	Hydrophilic surface: 138.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02102647
KEYORGANICS-ZINC01395267