MMsINC Database Search


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MMsINC code: MMs00173579

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₄

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2occc2)cc1

InChI:

InChI=1/C23H22ClN3O4/c24-19-4-1-2-5-20(19)31-16-22(28)25-17-7-9-18(10-8-17)26-11-13-27(14-12-26)23(29)21-6-3-15-30-21/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)=195.25 kcal/mol

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

Topological Properties
Globularity: 0.0185832	Sterimol/B1: 2.53402	Sterimol/B2: 2.95535	Sterimol/B3: 4.46612
Sterimol/B4: 5.56062	Sterimol/L: 24.2218

Surface and Volume Properties
Accessible surface: 726.038	Positive charged surface: 417.749	Negative charged surface: 308.289	Volume: 398.75
Hydrophobic surface: 626.295	Hydrophilic surface: 99.743

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.