MMsINC Database Search


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MMsINC code: MMs01144498

Type: Neutral
Formula: C₂₃H₂₅ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)NCC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C

InChI:

InChI=1/C23H25ClN4O2/c1-15-8-5-6-11-18(15)28-20(13-19(27-28)23(2,3)4)26-21(29)14-25-22(30)16-9-7-10-17(24)12-16/h5-13H,14H2,1-4H3,(H,25,30)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.902 kcal/mol

Physical Properties
Molecular Weight: 424.932 g/mol	logS: -5.80607	SlogP: 4.50012	Reactive groups: 0

Topological Properties
Globularity: 0.0413942	Sterimol/B1: 2.38397	Sterimol/B2: 5.03975	Sterimol/B3: 5.69708
Sterimol/B4: 7.67895	Sterimol/L: 17.8991

Surface and Volume Properties
Accessible surface: 728.16	Positive charged surface: 387.878	Negative charged surface: 340.282	Volume: 407.875
Hydrophobic surface: 589.959	Hydrophilic surface: 138.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.