MMsINC Database Search


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MMsINC code: MMs02201112

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc(\C=N\NC(=O)CCC(=O)Nc2ccccc2)c(O)cc1

InChI:

InChI=1/C18H19N3O4/c1-25-15-7-8-16(22)13(11-15)12-19-21-18(24)10-9-17(23)20-14-5-3-2-4-6-14/h2-8,11-12,22H,9-10H2,1H3,(H,20,23)(H,21,24)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.431 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.21895	SlogP: 2.2698	Reactive groups: 0

Topological Properties
Globularity: 0.00655282	Sterimol/B1: 2.54328	Sterimol/B2: 2.85988	Sterimol/B3: 3.23589
Sterimol/B4: 4.88507	Sterimol/L: 22.9764

Surface and Volume Properties
Accessible surface: 637.5	Positive charged surface: 431.937	Negative charged surface: 205.562	Volume: 323.25
Hydrophobic surface: 477.052	Hydrophilic surface: 160.448

Pharmacophoric Properties
Hydrogen bond donors: 3	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.