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MMsINC code: MMs01678050

Type: Tautomer
Formula: C₂₀H₂₄ClN₃O₃

SMILES:

Clc1ccc(OCCN2CCN(CC2)C(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C20H24ClN3O3/c1-26-19-5-3-2-4-18(19)22-20(25)24-12-10-23(11-13-24)14-15-27-17-8-6-16(21)7-9-17/h2-9H,10-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.659 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -3.99832	SlogP: 3.5771	Reactive groups: 0

Topological Properties
Globularity: 0.0503418	Sterimol/B1: 2.51479	Sterimol/B2: 4.19465	Sterimol/B3: 4.36923
Sterimol/B4: 7.47828	Sterimol/L: 21.2588

Surface and Volume Properties
Accessible surface: 684.547	Positive charged surface: 460.071	Negative charged surface: 224.477	Volume: 368.25
Hydrophobic surface: 642.834	Hydrophilic surface: 41.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01678049
ENAMINE-ZINC06585634