MMsINC Database Search


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MMsINC code: MMs00802148

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(c1ccccc1N)c1ccc(O)cc1

InChI:

InChI=1/C19H17NO2/c20-18-4-2-1-3-17(18)19(13-5-9-15(21)10-6-13)14-7-11-16(22)12-8-14/h1-12,19,21-22H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.414 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -3.82725	SlogP: 3.8602	Reactive groups: 0

Topological Properties
Globularity: 0.30373	Sterimol/B1: 2.54981	Sterimol/B2: 3.44001	Sterimol/B3: 6.05373
Sterimol/B4: 8.78443	Sterimol/L: 11.9187

Surface and Volume Properties
Accessible surface: 522.199	Positive charged surface: 311.87	Negative charged surface: 210.329	Volume: 288.875
Hydrophobic surface: 372.832	Hydrophilic surface: 149.367

Pharmacophoric Properties
Hydrogen bond donors: 3	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.