MMsINC Database Search


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MMsINC code: MMs02622107

Type: Tautomer
Formula: C₂₃H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C23H23ClN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,19-20H,10-15H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.573 kcal/mol

Physical Properties
Molecular Weight: 426.9 g/mol	logS: -4.6846	SlogP: 2.7192	Reactive groups: 0

Topological Properties
Globularity: 0.138873	Sterimol/B1: 2.99032	Sterimol/B2: 4.82428	Sterimol/B3: 5.92203
Sterimol/B4: 7.12148	Sterimol/L: 17.0566

Surface and Volume Properties
Accessible surface: 652.894	Positive charged surface: 397.288	Negative charged surface: 255.606	Volume: 390
Hydrophobic surface: 541.482	Hydrophilic surface: 111.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02622106
PHARMEK-ZINC01795870