MMsINC Database Search


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MMsINC code: MMs01199180

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C(CC(=O)NC(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21ClN2O/c1-13(2)23-20(24)11-17(14-7-9-15(21)10-8-14)18-12-22-19-6-4-3-5-16(18)19/h3-10,12-13,17,22H,11H2,1-2H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3645 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.79547	SlogP: 4.8679	Reactive groups: 0

Topological Properties
Globularity: 0.14424	Sterimol/B1: 2.39815	Sterimol/B2: 3.96101	Sterimol/B3: 4.16973
Sterimol/B4: 10.4191	Sterimol/L: 15.5718

Surface and Volume Properties
Accessible surface: 602.636	Positive charged surface: 338.217	Negative charged surface: 259.513	Volume: 333.625
Hydrophobic surface: 491.227	Hydrophilic surface: 111.409

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.