MMsINC Database Search


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MMsINC code: MMs00906366

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

InChI=1/C24H19ClN2O2/c1-29-19-12-8-17(9-13-19)23-14-21(20-4-2-3-5-22(20)27-23)24(28)26-15-16-6-10-18(25)11-7-16/h2-14H,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.588 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -7.0673	SlogP: 5.7602	Reactive groups: 0

Topological Properties
Globularity: 0.0452486	Sterimol/B1: 2.43346	Sterimol/B2: 3.60935	Sterimol/B3: 3.76642
Sterimol/B4: 13.7008	Sterimol/L: 15.5849

Surface and Volume Properties
Accessible surface: 692.364	Positive charged surface: 366.577	Negative charged surface: 314.715	Volume: 381
Hydrophobic surface: 625.156	Hydrophilic surface: 67.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.