MMsINC Database Search


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MMsINC code: MMs00963212

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)CN1c2c(cccc2)C(=O)N(C2CCCC2)C1=O

InChI:

InChI=1/C20H19ClN2O2/c21-15-7-5-6-14(12-15)13-22-18-11-4-3-10-17(18)19(24)23(20(22)25)16-8-1-2-9-16/h3-7,10-12,16H,1-2,8-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0556 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.18403	SlogP: 5.1314	Reactive groups: 0

Topological Properties
Globularity: 0.13072	Sterimol/B1: 2.47725	Sterimol/B2: 3.45222	Sterimol/B3: 4.49637
Sterimol/B4: 9.48485	Sterimol/L: 14.8121

Surface and Volume Properties
Accessible surface: 563.493	Positive charged surface: 321.521	Negative charged surface: 241.972	Volume: 326.5
Hydrophobic surface: 523.61	Hydrophilic surface: 39.883

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.