MMsINC Database Search


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MMsINC code: MMs00116433

Type: Neutral
Formula: C₂₂H₂₀ClNO

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)(CC=C)CC=C

InChI:

InChI=1/C22H20ClNO/c1-3-13-22(25,14-4-2)19-15-21(16-9-11-17(23)12-10-16)24-20-8-6-5-7-18(19)20/h3-12,15,25H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.158 kcal/mol

Physical Properties
Molecular Weight: 349.861 g/mol	logS: -6.25711	SlogP: 6.2065	Reactive groups: 0

Topological Properties
Globularity: 0.149633	Sterimol/B1: 2.36106	Sterimol/B2: 4.37066	Sterimol/B3: 6.62231
Sterimol/B4: 6.97747	Sterimol/L: 16.8006

Surface and Volume Properties
Accessible surface: 593.137	Positive charged surface: 293.311	Negative charged surface: 292.659	Volume: 344.125
Hydrophobic surface: 472.318	Hydrophilic surface: 120.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.