MMsINC Database Search


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MMsINC code: MMs01819217

Type: Neutral
Formula: C₂₆H₁₇ClN₂O

SMILES:

Clc1ccccc1-c1nc(Oc2ccc(cc2)-c2ccccc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.642 kcal/mol

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

Topological Properties
Globularity: 0.0558316	Sterimol/B1: 3.48104	Sterimol/B2: 3.69077	Sterimol/B3: 5.81632
Sterimol/B4: 7.41085	Sterimol/L: 18.1294

Surface and Volume Properties
Accessible surface: 661.555	Positive charged surface: 317.055	Negative charged surface: 324.701	Volume: 387.875
Hydrophobic surface: 637.393	Hydrophilic surface: 24.162

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.