MMsINC Database Search


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MMsINC code: MMs03646564

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(cc1)CCCC

InChI:

InChI=1/C24H23ClN4O/c1-3-4-6-17-9-11-20(12-10-17)29-27-22-13-16(2)21(15-23(22)28-29)26-24(30)18-7-5-8-19(25)14-18/h5,7-15H,3-4,6H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.392 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -7.75886	SlogP: 5.97719	Reactive groups: 0

Topological Properties
Globularity: 0.0197329	Sterimol/B1: 2.18975	Sterimol/B2: 4.40232	Sterimol/B3: 4.66408
Sterimol/B4: 6.63635	Sterimol/L: 23.6992

Surface and Volume Properties
Accessible surface: 738.886	Positive charged surface: 394.676	Negative charged surface: 344.21	Volume: 402.75
Hydrophobic surface: 639.941	Hydrophilic surface: 98.945

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.