MMsINC Database Search


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MMsINC code: MMs01730114

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O1CCOc2c1cc(Nc1cc(nc3c1cccc3C)C)cc2

InChI:

InChI=1/C19H18N2O2/c1-12-4-3-5-15-16(10-13(2)20-19(12)15)21-14-6-7-17-18(11-14)23-9-8-22-17/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.582 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.3172	SlogP: 4.36644	Reactive groups: 0

Topological Properties
Globularity: 0.0405675	Sterimol/B1: 2.84376	Sterimol/B2: 3.51431	Sterimol/B3: 4.09623
Sterimol/B4: 5.9634	Sterimol/L: 16.3007

Surface and Volume Properties
Accessible surface: 547.967	Positive charged surface: 367.829	Negative charged surface: 175.237	Volume: 297.25
Hydrophobic surface: 507.143	Hydrophilic surface: 40.824

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.