MMsINC Database Search


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MMsINC code: MMs00964077

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(OC)cc1

InChI:

InChI=1/C24H20ClN3O2/c1-30-18-12-10-17(11-13-18)27-23-14-20(19-7-3-5-9-22(19)28-23)24(29)26-15-16-6-2-4-8-21(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)=108.083 kcal/mol

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

Topological Properties
Globularity: 0.0353822	Sterimol/B1: 3.22651	Sterimol/B2: 3.82555	Sterimol/B3: 4.5303
Sterimol/B4: 10.0307	Sterimol/L: 18.8979

Surface and Volume Properties
Accessible surface: 699.32	Positive charged surface: 398.124	Negative charged surface: 295.365	Volume: 389.625
Hydrophobic surface: 615.078	Hydrophilic surface: 84.242

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.