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MMsINC code: MMs01907239

Type: Tautomer
Formula: C₂₃H₂₃Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)/C(=N/N1CCN(CC1)Cc1c2c(ccc1)cccc2)/C

InChI:

InChI=1/C23H23Cl2N3/c1-17(19-9-10-22(24)23(25)15-19)26-28-13-11-27(12-14-28)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15H,11-14,16H2,1H3/b26-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.386 kcal/mol

Physical Properties
Molecular Weight: 412.364 g/mol	logS: -6.72588	SlogP: 5.9548	Reactive groups: 0

Topological Properties
Globularity: 0.0973578	Sterimol/B1: 2.61579	Sterimol/B2: 2.75307	Sterimol/B3: 4.69642
Sterimol/B4: 8.69155	Sterimol/L: 15.8315

Surface and Volume Properties
Accessible surface: 665.669	Positive charged surface: 356.242	Negative charged surface: 298.35	Volume: 392.875
Hydrophobic surface: 645.577	Hydrophilic surface: 20.092

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: 1

search links for this molecule:

Parent related molecule:

MMs01907238
IBS-ZINC04906012