MMsINC Database Search


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MMsINC code: MMs01370535

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NCC(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C23H21ClN2O2/c1-15-8-9-16(2)21(12-15)26-22(27)14-25-20-11-10-18(24)13-19(20)23(28)17-6-4-3-5-7-17/h3-13,25H,14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.159 kcal/mol

Physical Properties
Molecular Weight: 392.886 g/mol	logS: -6.61926	SlogP: 5.23844	Reactive groups: 0

Topological Properties
Globularity: 0.0567228	Sterimol/B1: 3.50868	Sterimol/B2: 4.07605	Sterimol/B3: 4.39008
Sterimol/B4: 8.75383	Sterimol/L: 17.0381

Surface and Volume Properties
Accessible surface: 680.623	Positive charged surface: 355.64	Negative charged surface: 324.983	Volume: 376.125
Hydrophobic surface: 610.865	Hydrophilic surface: 69.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.