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MMsINC code: MMs00557894

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)NCCN(C)C)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c1-23(2)12-11-21-19(25)17(13-15-7-6-10-20-14-15)22-18(24)16-8-4-3-5-9-16/h3-10,13-14H,11-12H2,1-2H3,(H,21,25)(H,22,24)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.648 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.6826	SlogP: 1.5303	Reactive groups: 0

Topological Properties
Globularity: 0.060206	Sterimol/B1: 2.46484	Sterimol/B2: 3.02222	Sterimol/B3: 4.66989
Sterimol/B4: 8.80655	Sterimol/L: 16.5681

Surface and Volume Properties
Accessible surface: 620.27	Positive charged surface: 447.588	Negative charged surface: 172.682	Volume: 336.5
Hydrophobic surface: 541.074	Hydrophilic surface: 79.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00557895
CHEMBLOCK-ZINC04575537