MMsINC Database Search


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MMsINC code: MMs02615472

Type: Neutral
Formula: C₂₂H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1cn(nc1)CCOCc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H25ClN2O/c1-22(2,3)20-8-4-17(5-9-20)16-26-13-12-25-15-19(14-24-25)18-6-10-21(23)11-7-18/h4-11,14-15H,12-13,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6465 kcal/mol

Physical Properties
Molecular Weight: 368.908 g/mol	logS: -6.80572	SlogP: 6.2506	Reactive groups: 0

Topological Properties
Globularity: 0.0248583	Sterimol/B1: 2.45813	Sterimol/B2: 3.95929	Sterimol/B3: 4.55956
Sterimol/B4: 4.72326	Sterimol/L: 22.9732

Surface and Volume Properties
Accessible surface: 694.244	Positive charged surface: 410.703	Negative charged surface: 283.541	Volume: 373.75
Hydrophobic surface: 600.793	Hydrophilic surface: 93.451

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.