MMsINC Database Search


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MMsINC code: MMs03142027

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C21H23ClN2O2/c1-21(2,3)15-4-8-17(9-5-15)23-20(26)14-12-19(25)24(13-14)18-10-6-16(22)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1363 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -6.01852	SlogP: 4.6291	Reactive groups: 0

Topological Properties
Globularity: 0.063355	Sterimol/B1: 2.51697	Sterimol/B2: 4.00784	Sterimol/B3: 4.9817
Sterimol/B4: 6.94528	Sterimol/L: 18.3893

Surface and Volume Properties
Accessible surface: 636.496	Positive charged surface: 358.047	Negative charged surface: 278.449	Volume: 356.25
Hydrophobic surface: 522.92	Hydrophilic surface: 113.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.