MMsINC Database Search


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MMsINC code: MMs01519292

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCCCC3)c(cc1)C#N

InChI:

InChI=1/C18H19ClN4O3/c19-13-6-5-12(10-20)14(9-13)21-15(24)11-23-16(25)18(22-17(23)26)7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,11H2,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3735 kcal/mol

Physical Properties
Molecular Weight: 374.828 g/mol	logS: -5.1025	SlogP: 2.79498	Reactive groups: 0

Topological Properties
Globularity: 0.0558865	Sterimol/B1: 3.36271	Sterimol/B2: 4.07319	Sterimol/B3: 4.52043
Sterimol/B4: 6.70651	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 598.897	Positive charged surface: 323.418	Negative charged surface: 275.479	Volume: 328.5
Hydrophobic surface: 417.965	Hydrophilic surface: 180.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.