MMsINC Database Search


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MMsINC code: MMs02216164

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccc(NC(=O)C)cc2)cc1)CC

InChI:

InChI=1/C18H19N3O4/c1-3-25-17(23)13-4-6-15(7-5-13)20-18(24)21-16-10-8-14(9-11-16)19-12(2)22/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8858 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.17044	SlogP: 3.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0215479	Sterimol/B1: 2.61502	Sterimol/B2: 3.34548	Sterimol/B3: 3.79237
Sterimol/B4: 4.69176	Sterimol/L: 22.3876

Surface and Volume Properties
Accessible surface: 626.542	Positive charged surface: 396.252	Negative charged surface: 230.291	Volume: 323.5
Hydrophobic surface: 456.933	Hydrophilic surface: 169.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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.