MMsINC Database Search


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MMsINC code: MMs01088479

Type: Tautomer
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(\C=C(/NNC(=O)c1ccc(N(C)C)cc1)\C)c1ccccc1

InChI:

InChI=1/C19H21N3O2/c1-14(13-18(23)15-7-5-4-6-8-15)20-21-19(24)16-9-11-17(12-10-16)22(2)3/h4-13,20H,1-3H3,(H,21,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.089 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.83369	SlogP: 2.7737	Reactive groups: 1

Topological Properties
Globularity: 0.00708371	Sterimol/B1: 2.34853	Sterimol/B2: 2.43414	Sterimol/B3: 2.61449
Sterimol/B4: 9.50401	Sterimol/L: 17.296

Surface and Volume Properties
Accessible surface: 601.272	Positive charged surface: 369.853	Negative charged surface: 231.419	Volume: 326.5
Hydrophobic surface: 516.751	Hydrophilic surface: 84.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01088478
CHEMSTAR-ZINC04018086