MMsINC Database Search


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MMsINC code: MMs01204271

Type: Neutral
Formula: C₂₀H₂₅ClN₄O₂

SMILES:

Clc1ccccc1-n1nc(CC)c(C(=O)N2CCN(CC2)C(=O)C)c1CC

InChI:

InChI=1/C20H25ClN4O2/c1-4-16-19(20(27)24-12-10-23(11-13-24)14(3)26)17(5-2)25(22-16)18-9-7-6-8-15(18)21/h6-9H,4-5,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0302 kcal/mol

Physical Properties
Molecular Weight: 388.899 g/mol	logS: -3.56632	SlogP: 2.95474	Reactive groups: 0

Topological Properties
Globularity: 0.200975	Sterimol/B1: 2.47361	Sterimol/B2: 2.4883	Sterimol/B3: 6.33765
Sterimol/B4: 8.43146	Sterimol/L: 15.9393

Surface and Volume Properties
Accessible surface: 624.88	Positive charged surface: 381.321	Negative charged surface: 243.559	Volume: 372
Hydrophobic surface: 513.414	Hydrophilic surface: 111.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.