MMsINC Database Search


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MMsINC code: MMs01228945

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(NCc1ccc(cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO/c1-14-9-11-15(12-10-14)13-20-19(21)18-8-4-6-16-5-2-3-7-17(16)18/h2-12H,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1297 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.65071	SlogP: 4.34462	Reactive groups: 0

Topological Properties
Globularity: 0.0393239	Sterimol/B1: 3.5229	Sterimol/B2: 3.8298	Sterimol/B3: 4.25792
Sterimol/B4: 5.051	Sterimol/L: 17.5095

Surface and Volume Properties
Accessible surface: 540.815	Positive charged surface: 302.447	Negative charged surface: 228.706	Volume: 284.375
Hydrophobic surface: 501.696	Hydrophilic surface: 39.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.