MMsINC Database Search


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MMsINC code: MMs00101556

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H19ClN2O2/c1-13-2-4-14(5-3-13)11-21-19(24)15-10-18(23)22(12-15)17-8-6-16(20)7-9-17/h2-9,15H,10-12H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1182 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.4169	SlogP: 3.58412	Reactive groups: 0

Topological Properties
Globularity: 0.0554387	Sterimol/B1: 3.44831	Sterimol/B2: 4.01023	Sterimol/B3: 4.27639
Sterimol/B4: 4.51992	Sterimol/L: 19.8659

Surface and Volume Properties
Accessible surface: 608.699	Positive charged surface: 330.846	Negative charged surface: 277.853	Volume: 322.375
Hydrophobic surface: 532.417	Hydrophilic surface: 76.282

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.