MMsINC Database Search


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MMsINC code: MMs01313439

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₃

SMILES:

Clc1ccccc1COc1ccccc1C(=O)NNC(=C)c1oc2c(c1)cccc2

InChI:

InChI=1/C24H19ClN2O3/c1-16(23-14-17-8-3-6-12-21(17)30-23)26-27-24(28)19-10-4-7-13-22(19)29-15-18-9-2-5-11-20(18)25/h2-14,26H,1,15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.446 kcal/mol

Physical Properties
Molecular Weight: 418.88 g/mol	logS: -7.7088	SlogP: 5.8369	Reactive groups: 1

Topological Properties
Globularity: 0.001399	Sterimol/B1: 2.37056	Sterimol/B2: 2.37948	Sterimol/B3: 4.08944
Sterimol/B4: 9.88897	Sterimol/L: 20.04

Surface and Volume Properties
Accessible surface: 705.232	Positive charged surface: 342.653	Negative charged surface: 357.224	Volume: 390.5
Hydrophobic surface: 614.584	Hydrophilic surface: 90.648

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.