MMsINC Database Search


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MMsINC code: MMs03861193

Type: Neutral
Formula: C₂₃H₂₆ClNO₂

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C(=O)C(C)(C)C)cc1C

InChI:

InChI=1/C23H26ClNO2/c1-16-14-17(10-11-20(16)24)27-13-7-12-25-15-19(22(26)23(2,3)4)18-8-5-6-9-21(18)25/h5-6,8-11,14-15H,7,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5793 kcal/mol

Physical Properties
Molecular Weight: 383.919 g/mol	logS: -5.42762	SlogP: 6.56742	Reactive groups: 0

Topological Properties
Globularity: 0.0670195	Sterimol/B1: 2.37038	Sterimol/B2: 4.28654	Sterimol/B3: 5.92044
Sterimol/B4: 7.6146	Sterimol/L: 19.3086

Surface and Volume Properties
Accessible surface: 680.688	Positive charged surface: 386.418	Negative charged surface: 288.86	Volume: 384.875
Hydrophobic surface: 598.791	Hydrophilic surface: 81.897

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.