MMsINC Database Search


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MMsINC code: MMs00173577

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(N3CCN(CC3)C(=O)c3occc3)cc2)cc1

InChI:

InChI=1/C23H22ClN3O4/c24-17-3-9-20(10-4-17)31-16-22(28)25-18-5-7-19(8-6-18)26-11-13-27(14-12-26)23(29)21-2-1-15-30-21/h1-10,15H,11-14,16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.018 kcal/mol

Physical Properties
Molecular Weight: 439.899 g/mol	logS: -5.82828	SlogP: 3.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0211537	Sterimol/B1: 2.61987	Sterimol/B2: 2.71787	Sterimol/B3: 4.44328
Sterimol/B4: 7.32354	Sterimol/L: 23.9867

Surface and Volume Properties
Accessible surface: 725.283	Positive charged surface: 411.271	Negative charged surface: 314.012	Volume: 399.125
Hydrophobic surface: 621.985	Hydrophilic surface: 103.298

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.