MMsINC Database Search


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MMsINC code: MMs02592286

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)CNc2ccccc2CC)cc1

InChI:

InChI=1/C17H19ClN2O/c1-3-13-6-4-5-7-16(13)19-11-17(21)20-15-9-8-14(18)10-12(15)2/h4-10,19H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.782 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -4.74822	SlogP: 4.26139	Reactive groups: 0

Topological Properties
Globularity: 0.0218447	Sterimol/B1: 2.21683	Sterimol/B2: 2.51719	Sterimol/B3: 3.32403
Sterimol/B4: 7.43727	Sterimol/L: 17.0395

Surface and Volume Properties
Accessible surface: 569.454	Positive charged surface: 313.658	Negative charged surface: 255.797	Volume: 295.625
Hydrophobic surface: 506.419	Hydrophilic surface: 63.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.