MMsINC Database Search


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MMsINC code: MMs00247397

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cc(NC(=O)C)cc2)CC

InChI:

InChI=1/C19H19N3O2/c1-3-18-21-17-10-9-15(20-13(2)23)11-16(17)19(24)22(18)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6502 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.27194	SlogP: 4.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0616049	Sterimol/B1: 2.09146	Sterimol/B2: 3.27297	Sterimol/B3: 4.16115
Sterimol/B4: 9.41775	Sterimol/L: 16.4475

Surface and Volume Properties
Accessible surface: 568.489	Positive charged surface: 352.996	Negative charged surface: 215.493	Volume: 312
Hydrophobic surface: 453.076	Hydrophilic surface: 115.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.