MMsINC Database Search


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MMsINC code: MMs02136686

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)c1nn(Cc2ccc(cc2)C)c(c1)C

InChI:

InChI=1/C19H19N3O/c1-14-8-10-16(11-9-14)13-22-15(2)12-18(21-22)19(23)20-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2347 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.39305	SlogP: 4.06694	Reactive groups: 0

Topological Properties
Globularity: 0.0549456	Sterimol/B1: 2.37906	Sterimol/B2: 2.43989	Sterimol/B3: 5.18405
Sterimol/B4: 8.58634	Sterimol/L: 16.9543

Surface and Volume Properties
Accessible surface: 591.977	Positive charged surface: 347.846	Negative charged surface: 244.131	Volume: 309.125
Hydrophobic surface: 516.133	Hydrophilic surface: 75.844

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