MMsINC Database Search


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MMsINC code: MMs01733578

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1c(cc(cc1\N=C\c1c2c(ccc1O)cccc2)C)C

InChI:

InChI=1/C19H17NO2/c1-12-9-13(2)19(22)17(10-12)20-11-16-15-6-4-3-5-14(15)7-8-18(16)21/h3-11,21-22H,1-2H3/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4829 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.09799	SlogP: 4.61844	Reactive groups: 0

Topological Properties
Globularity: 0.0635234	Sterimol/B1: 2.26921	Sterimol/B2: 2.34331	Sterimol/B3: 4.78591
Sterimol/B4: 7.54141	Sterimol/L: 15.2957

Surface and Volume Properties
Accessible surface: 550.105	Positive charged surface: 331.044	Negative charged surface: 208.767	Volume: 293.75
Hydrophobic surface: 467.947	Hydrophilic surface: 82.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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.