MMsINC Database Search


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MMsINC code: MMs01278792

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)-c1nn(cc1C=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1978 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.64488	SlogP: 4.139	Reactive groups: 1

Topological Properties
Globularity: 0.0290819	Sterimol/B1: 2.56495	Sterimol/B2: 4.15133	Sterimol/B3: 4.20837
Sterimol/B4: 6.21741	Sterimol/L: 18.4556

Surface and Volume Properties
Accessible surface: 574.724	Positive charged surface: 321.689	Negative charged surface: 253.035	Volume: 305.625
Hydrophobic surface: 440.152	Hydrophilic surface: 134.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.