MMsINC Database Search


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MMsINC code: MMs02218968

Type: Tautomer
Formula: C₂₂H₂₈Cl₂N₂

SMILES:

Clc1ccccc1CNCC1CCC(CC1)CNCc1ccccc1Cl

InChI:

InChI=1/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9619 kcal/mol

Physical Properties
Molecular Weight: 391.386 g/mol	logS: -5.23738	SlogP: 6.212	Reactive groups: 0

Topological Properties
Globularity: 0.0482121	Sterimol/B1: 2.58033	Sterimol/B2: 2.91856	Sterimol/B3: 4.52681
Sterimol/B4: 8.21825	Sterimol/L: 19.0677

Surface and Volume Properties
Accessible surface: 690.043	Positive charged surface: 412.285	Negative charged surface: 277.759	Volume: 388.25
Hydrophobic surface: 666.88	Hydrophilic surface: 23.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02218967
NCID-ZINC01548798