MMsINC Database Search


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MMsINC code: MMs01672479

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₄

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(=O)N(CCC=3CCCCC=3)C2=O)c(cc1)C#N

InChI:

InChI=1/C20H19ClN4O4/c21-15-7-6-14(11-22)16(10-15)23-17(26)12-25-19(28)18(27)24(20(25)29)9-8-13-4-2-1-3-5-13/h4,6-7,10H,1-3,5,8-9,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2322 kcal/mol

Physical Properties
Molecular Weight: 414.849 g/mol	logS: -5.36481	SlogP: 2.83148	Reactive groups: 0

Topological Properties
Globularity: 0.0438974	Sterimol/B1: 3.43995	Sterimol/B2: 3.65264	Sterimol/B3: 4.34399
Sterimol/B4: 7.21454	Sterimol/L: 19.7069

Surface and Volume Properties
Accessible surface: 683.359	Positive charged surface: 371.661	Negative charged surface: 311.698	Volume: 368.125
Hydrophobic surface: 445.097	Hydrophilic surface: 238.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.