MMsINC Database Search


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MMsINC code: MMs00272943

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(NC(=O)c1ccccc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C23H17ClN2O2/c24-18-11-8-16(9-12-18)20(26-23(28)17-5-2-1-3-6-17)19-13-10-15-7-4-14-25-21(15)22(19)27/h1-14,20,27H,(H,26,28)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.772 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.02769	SlogP: 5.2087	Reactive groups: 0

Topological Properties
Globularity: 0.133266	Sterimol/B1: 2.48784	Sterimol/B2: 3.98591	Sterimol/B3: 4.35051
Sterimol/B4: 10.0532	Sterimol/L: 16.437

Surface and Volume Properties
Accessible surface: 638.534	Positive charged surface: 314.545	Negative charged surface: 318.812	Volume: 361
Hydrophobic surface: 560.515	Hydrophilic surface: 78.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.