MMsINC Database Search


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MMsINC code: MMs01132950

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)C)-c1ccccc1

InChI:

InChI=1/C21H21ClN2O/c1-14(2)23-21(25)19-13-20(16-9-11-17(22)12-10-16)24(15(19)3)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3378 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.78938	SlogP: 5.24432	Reactive groups: 0

Topological Properties
Globularity: 0.0596619	Sterimol/B1: 1.969	Sterimol/B2: 3.20895	Sterimol/B3: 3.69654
Sterimol/B4: 9.93188	Sterimol/L: 15.5712

Surface and Volume Properties
Accessible surface: 619.883	Positive charged surface: 337.18	Negative charged surface: 282.703	Volume: 347
Hydrophobic surface: 541.305	Hydrophilic surface: 78.578

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.