MMsINC Database Search


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MMsINC code: MMs00231598

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(NC(=O)c1ccccc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C23H17ClN2O2/c24-19-11-5-4-10-17(19)21(26-23(28)16-7-2-1-3-8-16)18-13-12-15-9-6-14-25-20(15)22(18)27/h1-14,21,27H,(H,26,28)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.247 kcal/mol

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

Topological Properties
Globularity: 0.130691	Sterimol/B1: 2.94008	Sterimol/B2: 3.08045	Sterimol/B3: 5.44539
Sterimol/B4: 9.81032	Sterimol/L: 15.9409

Surface and Volume Properties
Accessible surface: 632.244	Positive charged surface: 320.417	Negative charged surface: 306.085	Volume: 360
Hydrophobic surface: 554.867	Hydrophilic surface: 77.377

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.