MMsINC Database Search


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MMsINC code: MMs01059909

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccccc1CNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C20H21ClN2O/c1-4-23-14(3)13(2)17-11-15(9-10-19(17)23)20(24)22-12-16-7-5-6-8-18(16)21/h5-11H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0422 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.01818	SlogP: 5.39424	Reactive groups: 0

Topological Properties
Globularity: 0.0434569	Sterimol/B1: 2.50655	Sterimol/B2: 2.72696	Sterimol/B3: 5.54743
Sterimol/B4: 7.68899	Sterimol/L: 17.1976

Surface and Volume Properties
Accessible surface: 612.267	Positive charged surface: 334.57	Negative charged surface: 271.727	Volume: 336.75
Hydrophobic surface: 540.827	Hydrophilic surface: 71.44

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