MMsINC Database Search


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MMsINC code: MMs00965003

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1OC

InChI:

InChI=1/C24H20ClN3O2/c1-30-22-13-7-6-12-21(22)28-23-14-18(17-9-3-5-11-20(17)27-23)24(29)26-15-16-8-2-4-10-19(16)25/h2-14H,15H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.78 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.6037	SlogP: 5.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0504182	Sterimol/B1: 2.19453	Sterimol/B2: 2.45867	Sterimol/B3: 5.76851
Sterimol/B4: 12.0544	Sterimol/L: 16.9574

Surface and Volume Properties
Accessible surface: 690.546	Positive charged surface: 395.879	Negative charged surface: 288.696	Volume: 392.125
Hydrophobic surface: 614.827	Hydrophilic surface: 75.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.