MMsINC Database Search


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MMsINC code: MMs00674220

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccccc1Cn1c2c(nc1COc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H19ClN2O/c1-16-10-12-18(13-11-16)26-15-22-24-20-8-4-5-9-21(20)25(22)14-17-6-2-3-7-19(17)23/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.594 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.3248	SlogP: 6.15822	Reactive groups: 0

Topological Properties
Globularity: 0.0719556	Sterimol/B1: 3.51819	Sterimol/B2: 3.66024	Sterimol/B3: 4.97523
Sterimol/B4: 6.8885	Sterimol/L: 16.5763

Surface and Volume Properties
Accessible surface: 602.345	Positive charged surface: 320.096	Negative charged surface: 282.249	Volume: 348.875
Hydrophobic surface: 559.67	Hydrophilic surface: 42.675

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.