MMsINC Database Search


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MMsINC code: MMs00174706

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C20H21Cl2N3O3/c1-14(26)24-8-10-25(11-9-24)17-5-3-16(4-6-17)23-20(27)13-28-19-7-2-15(21)12-18(19)22/h2-7,12H,8-11,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.2 kcal/mol

Physical Properties
Molecular Weight: 422.312 g/mol	logS: -5.05046	SlogP: 3.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0240626	Sterimol/B1: 2.32957	Sterimol/B2: 3.7128	Sterimol/B3: 5.04472
Sterimol/B4: 5.29682	Sterimol/L: 23.3816

Surface and Volume Properties
Accessible surface: 685.355	Positive charged surface: 377.616	Negative charged surface: 307.739	Volume: 375.125
Hydrophobic surface: 583.78	Hydrophilic surface: 101.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.