MMsINC Database Search


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MMsINC code: MMs02655446

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)C(CC(=O)NC1CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19ClN2O/c21-14-5-3-4-13(10-14)17(11-20(24)23-15-8-9-15)18-12-22-19-7-2-1-6-16(18)19/h1-7,10,12,15,17,22H,8-9,11H2,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2048 kcal/mol

Physical Properties
Molecular Weight: 338.838 g/mol	logS: -4.69343	SlogP: 4.6219	Reactive groups: 0

Topological Properties
Globularity: 0.158182	Sterimol/B1: 2.66471	Sterimol/B2: 2.84312	Sterimol/B3: 5.64622
Sterimol/B4: 8.45864	Sterimol/L: 15.8458

Surface and Volume Properties
Accessible surface: 609.727	Positive charged surface: 326.766	Negative charged surface: 278.246	Volume: 327.25
Hydrophobic surface: 489.891	Hydrophilic surface: 119.836

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