MMsINC Database Search


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MMsINC code: MMs02316717

Type: Tautomer
Formula: C₂₃H₂₁Cl₃N₂

SMILES:

Clc1ccc(cc1)C1N(CCN1Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1

InChI:

InChI=1/C23H21Cl3N2/c24-20-7-1-17(2-8-20)15-27-13-14-28(16-18-3-9-21(25)10-4-18)23(27)19-5-11-22(26)12-6-19/h1-12,23H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1125 kcal/mol

Physical Properties
Molecular Weight: 431.794 g/mol	logS: -6.92246	SlogP: 7.2917	Reactive groups: 0

Topological Properties
Globularity: 0.0576745	Sterimol/B1: 2.9135	Sterimol/B2: 3.11675	Sterimol/B3: 3.89284
Sterimol/B4: 10.6588	Sterimol/L: 18.5532

Surface and Volume Properties
Accessible surface: 678.007	Positive charged surface: 290.46	Negative charged surface: 387.547	Volume: 396.375
Hydrophobic surface: 666.673	Hydrophilic surface: 11.334

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:

MMs02316716
NCID-ZINC01683131