MMsINC Database Search


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MMsINC code: MMs03290770

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0764 kcal/mol

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

Topological Properties
Globularity: 0.144361	Sterimol/B1: 2.5238	Sterimol/B2: 3.08853	Sterimol/B3: 5.01318
Sterimol/B4: 8.18743	Sterimol/L: 15.4549

Surface and Volume Properties
Accessible surface: 539.808	Positive charged surface: 288.879	Negative charged surface: 250.929	Volume: 315.75
Hydrophobic surface: 484.555	Hydrophilic surface: 55.253

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.