MMsINC Database Search


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MMsINC code: MMs02011398

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1cc(N(C(=O)C(=O)c2c3c(n(C)c2C)cccc3)CC)ccc1

InChI:

InChI=1/C20H19ClN2O2/c1-4-23(15-9-7-8-14(21)12-15)20(25)19(24)18-13(2)22(3)17-11-6-5-10-16(17)18/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.138 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.13903	SlogP: 4.73512	Reactive groups: 0

Topological Properties
Globularity: 0.112141	Sterimol/B1: 2.03672	Sterimol/B2: 2.82008	Sterimol/B3: 5.38099
Sterimol/B4: 8.58786	Sterimol/L: 15.4683

Surface and Volume Properties
Accessible surface: 583.278	Positive charged surface: 303.386	Negative charged surface: 274.946	Volume: 335.75
Hydrophobic surface: 516.872	Hydrophilic surface: 66.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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.