MMsINC Database Search


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MMsINC code: MMs01403454

Type: Neutral
Formula: C₂₂H₂₈ClNO₂

SMILES:

Clc1nc2cc(ccc2cc1COC(=O)C1CCC(CC1)C(C)(C)C)C

InChI:

InChI=1/C22H28ClNO2/c1-14-5-6-16-12-17(20(23)24-19(16)11-14)13-26-21(25)15-7-9-18(10-8-15)22(2,3)4/h5-6,11-12,15,18H,7-10,13H2,1-4H3/t15-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9787 kcal/mol

Physical Properties
Molecular Weight: 373.924 g/mol	logS: -7.79002	SlogP: 6.35872	Reactive groups: 0

Topological Properties
Globularity: 0.0302634	Sterimol/B1: 2.6338	Sterimol/B2: 3.45117	Sterimol/B3: 3.72235
Sterimol/B4: 8.32092	Sterimol/L: 19.5353

Surface and Volume Properties
Accessible surface: 659.028	Positive charged surface: 391.471	Negative charged surface: 262.247	Volume: 372.75
Hydrophobic surface: 544.153	Hydrophilic surface: 114.875

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.