MMsINC Database Search


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MMsINC code: MMs01400749

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₅

SMILES:

Clc1cc(NC(=O)COC(=O)CN2C(=O)C(NC2=O)(CC)CC)c(cc1)C#N

InChI:

InChI=1/C18H19ClN4O5/c1-3-18(4-2)16(26)23(17(27)22-18)9-15(25)28-10-14(24)21-13-7-12(19)6-5-11(13)8-20/h5-7H,3-4,9-10H2,1-2H3,(H,21,24)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3072 kcal/mol

Physical Properties
Molecular Weight: 406.826 g/mol	logS: -4.58227	SlogP: 1.80398	Reactive groups: 1

Topological Properties
Globularity: 0.0335348	Sterimol/B1: 3.33701	Sterimol/B2: 3.91633	Sterimol/B3: 4.01498
Sterimol/B4: 7.25502	Sterimol/L: 19.0784

Surface and Volume Properties
Accessible surface: 658.428	Positive charged surface: 357.254	Negative charged surface: 301.174	Volume: 356.125
Hydrophobic surface: 397.297	Hydrophilic surface: 261.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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.