MMsINC Database Search


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MMsINC code: MMs00489065

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N(C)c1ccc(\N=C\c2c3c([nH]c2C)cccc3)cc1)C

InChI:

InChI=1/C19H19N3O/c1-13-18(17-6-4-5-7-19(17)21-13)12-20-15-8-10-16(11-9-15)22(3)14(2)23/h4-12,21H,1-3H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.838 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.01637	SlogP: 4.20962	Reactive groups: 0

Topological Properties
Globularity: 0.0269709	Sterimol/B1: 2.10641	Sterimol/B2: 2.29062	Sterimol/B3: 3.9207
Sterimol/B4: 7.92176	Sterimol/L: 17.7211

Surface and Volume Properties
Accessible surface: 573.282	Positive charged surface: 352.661	Negative charged surface: 214.839	Volume: 309.25
Hydrophobic surface: 500.057	Hydrophilic surface: 73.225

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.