MMsINC Database Search


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MMsINC code: MMs00497715

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(cc2)CC#N)C)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-12-11-15(19)5-8-17(12)23-13(2)18(22)21-16-6-3-14(4-7-16)9-10-20/h3-8,11,13H,9H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2616 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.06606	SlogP: 4.12047	Reactive groups: 0

Topological Properties
Globularity: 0.0480605	Sterimol/B1: 2.22028	Sterimol/B2: 2.70602	Sterimol/B3: 5.2288
Sterimol/B4: 6.66363	Sterimol/L: 19.1527

Surface and Volume Properties
Accessible surface: 600.16	Positive charged surface: 315.691	Negative charged surface: 284.469	Volume: 310.75
Hydrophobic surface: 469.398	Hydrophilic surface: 130.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.