MMsINC Database Search


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MMsINC code: MMs01019899

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1n(nc(c1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1894 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.92293	SlogP: 4.04986	Reactive groups: 0

Topological Properties
Globularity: 0.0519901	Sterimol/B1: 3.14032	Sterimol/B2: 3.77978	Sterimol/B3: 4.97539
Sterimol/B4: 7.34115	Sterimol/L: 14.6524

Surface and Volume Properties
Accessible surface: 580.957	Positive charged surface: 337.777	Negative charged surface: 243.18	Volume: 308.75
Hydrophobic surface: 536.836	Hydrophilic surface: 44.121

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.