MMsINC Database Search


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MMsINC code: MMs02877690

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CNc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H19Cl2N3/c1-15-6-8-16(9-7-15)14-27-21-5-3-2-4-20(21)26-22(27)25-13-17-10-11-18(23)19(24)12-17/h2-12H,13-14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5614 kcal/mol

Physical Properties
Molecular Weight: 396.321 g/mol	logS: -7.57509	SlogP: 6.84472	Reactive groups: 0

Topological Properties
Globularity: 0.103978	Sterimol/B1: 2.27873	Sterimol/B2: 2.63829	Sterimol/B3: 5.00076
Sterimol/B4: 10.8792	Sterimol/L: 16.4206

Surface and Volume Properties
Accessible surface: 658.501	Positive charged surface: 324.614	Negative charged surface: 333.887	Volume: 373.625
Hydrophobic surface: 610.76	Hydrophilic surface: 47.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.