MMsINC Database Search


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MMsINC code: MMs01819058

Type: Neutral
Formula: C₂₆H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(Oc2ccc(cc2)-c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C26H17ClN2O/c27-21-14-10-20(11-15-21)25-28-24-9-5-4-8-23(24)26(29-25)30-22-16-12-19(13-17-22)18-6-2-1-3-7-18/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.967 kcal/mol

Physical Properties
Molecular Weight: 408.888 g/mol	logS: -10.0747	SlogP: 7.4095	Reactive groups: 0

Topological Properties
Globularity: 0.0578915	Sterimol/B1: 3.51917	Sterimol/B2: 3.75359	Sterimol/B3: 5.75944
Sterimol/B4: 8.63701	Sterimol/L: 18.1396

Surface and Volume Properties
Accessible surface: 680.997	Positive charged surface: 313.95	Negative charged surface: 347.254	Volume: 388.5
Hydrophobic surface: 653.949	Hydrophilic surface: 27.048

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: 0

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Ions/Tautomers related molecules: no related molecules available.