MMsINC Database Search


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MMsINC code: MMs03364807

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc2NC(C3=C(Nc2cc1)CC(CC3=O)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C22H23ClN2O2/c1-22(2)11-18-20(19(26)12-22)21(13-4-7-15(27-3)8-5-13)25-17-10-14(23)6-9-16(17)24-18/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)=140.518 kcal/mol

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

Topological Properties
Globularity: 0.304537	Sterimol/B1: 2.45607	Sterimol/B2: 3.70438	Sterimol/B3: 6.05798
Sterimol/B4: 6.9503	Sterimol/L: 13.4401

Surface and Volume Properties
Accessible surface: 592.246	Positive charged surface: 383.827	Negative charged surface: 208.419	Volume: 358.875
Hydrophobic surface: 485.876	Hydrophilic surface: 106.37

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.