MMsINC Database Search


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MMsINC code: MMs02448743

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.921 kcal/mol

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

Topological Properties
Globularity: 0.199417	Sterimol/B1: 2.51297	Sterimol/B2: 4.14239	Sterimol/B3: 5.7713
Sterimol/B4: 6.83933	Sterimol/L: 14.3453

Surface and Volume Properties
Accessible surface: 606.848	Positive charged surface: 391.381	Negative charged surface: 215.467	Volume: 361.125
Hydrophobic surface: 499.531	Hydrophilic surface: 107.317

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.