MMsINC Database Search


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MMsINC code: MMs02148196

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(C)c1ccc(cc1C)C

InChI:

InChI=1/C21H21ClN2O2/c1-12-9-10-16(13(2)11-12)14(3)23-21(25)19-15(4)26-24-20(19)17-7-5-6-8-18(17)22/h5-11,14H,1-4H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1874 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -6.66317	SlogP: 5.50676	Reactive groups: 0

Topological Properties
Globularity: 0.231014	Sterimol/B1: 2.76861	Sterimol/B2: 5.03403	Sterimol/B3: 6.08798
Sterimol/B4: 6.85378	Sterimol/L: 13.9237

Surface and Volume Properties
Accessible surface: 632.35	Positive charged surface: 314.832	Negative charged surface: 317.518	Volume: 357.25
Hydrophobic surface: 573.889	Hydrophilic surface: 58.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.