MMsINC Database Search


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MMsINC code: MMs01070117

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1cccc(-n2nc(c3c2nc(cc3C(=O)Nc2ccc(cc2C)C)C)C)c1C

InChI:

InChI=1/C24H23ClN4O/c1-13-9-10-20(14(2)11-13)27-24(30)18-12-15(3)26-23-22(18)17(5)28-29(23)21-8-6-7-19(25)16(21)4/h6-12H,1-5H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.7 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -7.49031	SlogP: 5.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0700198	Sterimol/B1: 3.3934	Sterimol/B2: 3.60379	Sterimol/B3: 4.92445
Sterimol/B4: 7.44953	Sterimol/L: 19.7452

Surface and Volume Properties
Accessible surface: 704.858	Positive charged surface: 393.483	Negative charged surface: 306.662	Volume: 401.375
Hydrophobic surface: 679.618	Hydrophilic surface: 25.24

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.