MMsINC Database Search


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MMsINC code: MMs01070118

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1cccc(-n2nc(c3c2nc(cc3C(=O)NCc2ccccc2C)C)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.811 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -7.27388	SlogP: 5.50398	Reactive groups: 0

Topological Properties
Globularity: 0.0715052	Sterimol/B1: 3.00688	Sterimol/B2: 4.34675	Sterimol/B3: 5.3292
Sterimol/B4: 6.53075	Sterimol/L: 18.9998

Surface and Volume Properties
Accessible surface: 693.147	Positive charged surface: 379.514	Negative charged surface: 309.064	Volume: 402.75
Hydrophobic surface: 648.229	Hydrophilic surface: 44.918

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.