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MMsINC code: MMs00421938

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCCN(C)C)c1ccccc1

InChI:

InChI=1/C19H24N4O2/c1-22(2)13-11-20-19(25)17(14-16-10-7-12-23(16)3)21-18(24)15-8-5-4-6-9-15/h4-10,12,14H,11,13H2,1-3H3,(H,20,25)(H,21,24)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.742 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.43089	SlogP: 1.833	Reactive groups: 0

Topological Properties
Globularity: 0.0610038	Sterimol/B1: 2.32643	Sterimol/B2: 3.07233	Sterimol/B3: 4.11399
Sterimol/B4: 12.1383	Sterimol/L: 15.1436

Surface and Volume Properties
Accessible surface: 632.73	Positive charged surface: 442.979	Negative charged surface: 189.752	Volume: 343.125
Hydrophobic surface: 547.564	Hydrophilic surface: 85.166

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00421939
ASINEX-ZINC04983516