MMsINC Database Search


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MMsINC code: MMs03344056

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C1=NC(N2C1C2c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H19ClN2O/c1-27-19-13-9-17(10-14-19)23-25-20(15-7-11-18(24)12-8-15)22-21(26(22)23)16-5-3-2-4-6-16/h2-14,21-23H,1H3/t21-,22-,23-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.875 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.18133	SlogP: 5.4666	Reactive groups: 1

Topological Properties
Globularity: 0.122852	Sterimol/B1: 2.67384	Sterimol/B2: 3.50435	Sterimol/B3: 5.61299
Sterimol/B4: 9.66417	Sterimol/L: 17.1364

Surface and Volume Properties
Accessible surface: 637.439	Positive charged surface: 354.493	Negative charged surface: 282.945	Volume: 362.125
Hydrophobic surface: 610.934	Hydrophilic surface: 26.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.