MMsINC Database Search


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MMsINC code: MMs00868153

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1c(cccc1C(C)C)C(C)C

InChI:

InChI=1/C23H25ClN2O2/c1-13(2)16-10-8-11-17(14(3)4)21(16)25-23(27)20-15(5)28-26-22(20)18-9-6-7-12-19(18)24/h6-14H,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.587 kcal/mol

Physical Properties
Molecular Weight: 396.918 g/mol	logS: -7.8259	SlogP: 6.80252	Reactive groups: 0

Topological Properties
Globularity: 0.193753	Sterimol/B1: 2.55738	Sterimol/B2: 3.42232	Sterimol/B3: 5.35739
Sterimol/B4: 9.74222	Sterimol/L: 13.9251

Surface and Volume Properties
Accessible surface: 614.092	Positive charged surface: 333.493	Negative charged surface: 280.598	Volume: 389.875
Hydrophobic surface: 510.329	Hydrophilic surface: 103.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.