MMsINC Database Search


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MMsINC code: MMs02800234

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nc(n(c2nc1C)Cc1cc(OC)ccc1)C

InChI:

InChI=1/C23H21ClN4O2/c1-14-20(27-23(29)17-7-5-8-18(24)11-17)12-21-22(25-14)28(15(2)26-21)13-16-6-4-9-19(10-16)30-3/h4-12H,13H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.704 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -6.50575	SlogP: 5.27714	Reactive groups: 0

Topological Properties
Globularity: 0.0454798	Sterimol/B1: 2.43964	Sterimol/B2: 4.72937	Sterimol/B3: 5.11746
Sterimol/B4: 8.00438	Sterimol/L: 18.6455

Surface and Volume Properties
Accessible surface: 691.477	Positive charged surface: 406.803	Negative charged surface: 284.673	Volume: 394.25
Hydrophobic surface: 610.611	Hydrophilic surface: 80.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.