MMsINC Database Search


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MMsINC code: MMs00979810

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1[nH]c(C)c(C(=O)C)c1CC

InChI:

InChI=1/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-5-7-13(18)8-6-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.238 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.93069	SlogP: 3.93789	Reactive groups: 0

Topological Properties
Globularity: 0.0741057	Sterimol/B1: 2.48816	Sterimol/B2: 2.75058	Sterimol/B3: 4.64481
Sterimol/B4: 7.84653	Sterimol/L: 17.1034

Surface and Volume Properties
Accessible surface: 579.671	Positive charged surface: 324.871	Negative charged surface: 254.8	Volume: 307.625
Hydrophobic surface: 465.543	Hydrophilic surface: 114.128

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