MMsINC Database Search


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MMsINC code: MMs00650040

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C21H15ClN2O2/c1-13-5-10-18-19(11-13)26-21(24-18)15-3-2-4-17(12-15)23-20(25)14-6-8-16(22)9-7-14/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1789 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.87875	SlogP: 5.70892	Reactive groups: 0

Topological Properties
Globularity: 0.0115908	Sterimol/B1: 2.74134	Sterimol/B2: 2.88949	Sterimol/B3: 3.95672
Sterimol/B4: 7.51422	Sterimol/L: 19.9087

Surface and Volume Properties
Accessible surface: 629.388	Positive charged surface: 314.469	Negative charged surface: 314.919	Volume: 336.75
Hydrophobic surface: 555.308	Hydrophilic surface: 74.08

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.