MMsINC Database Search


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MMsINC code: MMs00522505

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1OC)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2

InChI:

InChI=1/C22H23ClN2O2/c1-22(2)11-17-20(18(26)12-22)21(13-8-9-19(27-3)14(23)10-13)25-16-7-5-4-6-15(16)24-17/h4-10,21,24-25H,11-12H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.675 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.73641	SlogP: 5.666	Reactive groups: 1

Topological Properties
Globularity: 0.23171	Sterimol/B1: 3.26504	Sterimol/B2: 3.52528	Sterimol/B3: 5.85753
Sterimol/B4: 7.57875	Sterimol/L: 14.1255

Surface and Volume Properties
Accessible surface: 581.372	Positive charged surface: 392.469	Negative charged surface: 188.904	Volume: 360.5
Hydrophobic surface: 481.754	Hydrophilic surface: 99.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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.