MMsINC Database Search


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MMsINC code: MMs03266553

Type: Neutral
Formula: C₂₂H₁₇ClN₂

SMILES:

Clc1ccccc1C(n1ccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN2/c23-21-9-5-4-8-20(21)22(25-15-14-24-16-25)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-16,22H/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.972 kcal/mol

Physical Properties
Molecular Weight: 344.845 g/mol	logS: -6.57958	SlogP: 5.9367	Reactive groups: 0

Topological Properties
Globularity: 0.0788873	Sterimol/B1: 3.89943	Sterimol/B2: 4.88717	Sterimol/B3: 4.89014
Sterimol/B4: 6.48903	Sterimol/L: 15.3866

Surface and Volume Properties
Accessible surface: 589.389	Positive charged surface: 288.144	Negative charged surface: 289.173	Volume: 334.875
Hydrophobic surface: 555.883	Hydrophilic surface: 33.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.