MMsINC Database Search


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MMsINC code: MMs02819514

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(O)(C)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C19H19ClN2O/c1-14-21-12-18(22(14)13-15-6-4-3-5-7-15)19(2,23)16-8-10-17(20)11-9-16/h3-12,23H,13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.792 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -4.39664	SlogP: 4.72692	Reactive groups: 0

Topological Properties
Globularity: 0.143852	Sterimol/B1: 2.54256	Sterimol/B2: 3.20032	Sterimol/B3: 4.57195
Sterimol/B4: 8.02158	Sterimol/L: 15.9387

Surface and Volume Properties
Accessible surface: 543.31	Positive charged surface: 286.504	Negative charged surface: 256.806	Volume: 312.375
Hydrophobic surface: 490.63	Hydrophilic surface: 52.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.