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MMsINC code: MMs01441997

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c1-23(2)16(13-8-4-3-5-9-13)12-20-19(25)17-14-10-6-7-11-15(14)18(24)22-21-17/h3-11,16H,12H2,1-2H3,(H,20,25)(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.107 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.02981	SlogP: 1.6487	Reactive groups: 0

Topological Properties
Globularity: 0.0747349	Sterimol/B1: 2.39597	Sterimol/B2: 4.1385	Sterimol/B3: 5.81802
Sterimol/B4: 5.9257	Sterimol/L: 17.1876

Surface and Volume Properties
Accessible surface: 585.809	Positive charged surface: 368.337	Negative charged surface: 217.472	Volume: 323.875
Hydrophobic surface: 459.147	Hydrophilic surface: 126.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01441998
ENAMINE-ZINC03437909