MMsINC Database Search


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MMsINC code: MMs00942842

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1C)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)CC

InChI:

InChI=1/C23H19ClN2O2/c1-3-15-5-11-21-20(12-15)26-23(28-21)16-7-9-18(10-8-16)25-22(27)17-6-4-14(2)19(24)13-17/h4-13H,3H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8084 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -8.55444	SlogP: 6.27129	Reactive groups: 0

Topological Properties
Globularity: 0.00911181	Sterimol/B1: 2.2799	Sterimol/B2: 3.55197	Sterimol/B3: 3.62141
Sterimol/B4: 5.46844	Sterimol/L: 23.0025

Surface and Volume Properties
Accessible surface: 683.453	Positive charged surface: 368.095	Negative charged surface: 315.358	Volume: 368.5
Hydrophobic surface: 585.098	Hydrophilic surface: 98.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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.