MMsINC Database Search


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MMsINC code: MMs00961085

Type: Neutral
Formula: C₂₃H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(c2CC(CC(=O)c2c1)(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H22ClNO2/c1-23(2)13-21-19(22(26)14-23)12-20(15-4-6-16(24)7-5-15)25(21)17-8-10-18(27-3)11-9-17/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.563 kcal/mol

Physical Properties
Molecular Weight: 379.887 g/mol	logS: -6.48165	SlogP: 5.96137	Reactive groups: 0

Topological Properties
Globularity: 0.0930535	Sterimol/B1: 3.5671	Sterimol/B2: 3.86755	Sterimol/B3: 5.45619
Sterimol/B4: 8.14614	Sterimol/L: 15.1703

Surface and Volume Properties
Accessible surface: 621.833	Positive charged surface: 358.077	Negative charged surface: 263.756	Volume: 366
Hydrophobic surface: 535.498	Hydrophilic surface: 86.335

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.