MMsINC Database Search


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MMsINC code: MMs02667840

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(NC(=O)C2CC(=O)N(C2)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C19H19ClN2O2/c1-12-3-8-17(9-13(12)2)22-11-14(10-18(22)23)19(24)21-16-6-4-15(20)5-7-16/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4848 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.94678	SlogP: 3.94844	Reactive groups: 0

Topological Properties
Globularity: 0.0918634	Sterimol/B1: 3.38935	Sterimol/B2: 4.21523	Sterimol/B3: 4.97163
Sterimol/B4: 6.53018	Sterimol/L: 17.1138

Surface and Volume Properties
Accessible surface: 593.173	Positive charged surface: 319.956	Negative charged surface: 273.217	Volume: 322
Hydrophobic surface: 527.951	Hydrophilic surface: 65.222

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.