MMsINC Database Search


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MMsINC code: MMs02195452

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H17ClN2O3/c24-17-8-6-7-16(15-17)21(27)25(18-9-2-1-3-10-18)13-14-26-22(28)19-11-4-5-12-20(19)23(26)29/h1-12,15H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.29 kcal/mol

Physical Properties
Molecular Weight: 404.853 g/mol	logS: -6.32736	SlogP: 4.283	Reactive groups: 0

Topological Properties
Globularity: 0.07446	Sterimol/B1: 2.44074	Sterimol/B2: 3.5431	Sterimol/B3: 3.57152
Sterimol/B4: 11.0262	Sterimol/L: 15.9554

Surface and Volume Properties
Accessible surface: 619	Positive charged surface: 305.855	Negative charged surface: 313.145	Volume: 366.125
Hydrophobic surface: 542.774	Hydrophilic surface: 76.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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.