MMsINC Database Search


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MMsINC code: MMs00962074

Type: Neutral
Formula: C₂₃H₂₁ClN₄O₂

SMILES:

Clc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H21ClN4O2/c1-30-19-10-4-16(5-11-19)15-28-21(27-20-3-2-14-25-23(20)28)12-13-22(29)26-18-8-6-17(24)7-9-18/h2-11,14H,12-13,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9651 kcal/mol

Physical Properties
Molecular Weight: 420.9 g/mol	logS: -5.97528	SlogP: 4.97927	Reactive groups: 0

Topological Properties
Globularity: 0.0513773	Sterimol/B1: 2.35579	Sterimol/B2: 2.88285	Sterimol/B3: 4.71758
Sterimol/B4: 11.9025	Sterimol/L: 18.2032

Surface and Volume Properties
Accessible surface: 706.834	Positive charged surface: 431.652	Negative charged surface: 275.182	Volume: 392
Hydrophobic surface: 620.695	Hydrophilic surface: 86.139

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.