MMsINC Database Search


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MMsINC code: MMs02797470

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nc(n(c2nc1C)Cc1ccc(OC)cc1)C

InChI:

InChI=1/C23H21ClN4O2/c1-14-20(27-23(29)17-5-4-6-18(24)11-17)12-21-22(25-14)28(15(2)26-21)13-16-7-9-19(30-3)10-8-16/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)=115.016 kcal/mol

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

Topological Properties
Globularity: 0.0490514	Sterimol/B1: 2.4507	Sterimol/B2: 3.88649	Sterimol/B3: 5.18396
Sterimol/B4: 7.91935	Sterimol/L: 18.9325

Surface and Volume Properties
Accessible surface: 690.425	Positive charged surface: 406.059	Negative charged surface: 284.367	Volume: 392.625
Hydrophobic surface: 609.583	Hydrophilic surface: 80.842

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.