MMsINC Database Search


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MMsINC code: MMs00876228

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)c3ccccc3)C2c2ccccc2)cc1

InChI:

InChI=1/C22H17ClN2O2/c23-17-11-12-19-18(13-17)21(15-7-3-1-4-8-15)25(14-20(26)24-19)22(27)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.844 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -6.04604	SlogP: 4.6194	Reactive groups: 0

Topological Properties
Globularity: 0.414932	Sterimol/B1: 2.41955	Sterimol/B2: 3.5672	Sterimol/B3: 7.10252
Sterimol/B4: 8.93797	Sterimol/L: 13.0777

Surface and Volume Properties
Accessible surface: 568.142	Positive charged surface: 264.765	Negative charged surface: 303.377	Volume: 342.875
Hydrophobic surface: 471.987	Hydrophilic surface: 96.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.