MMsINC Database Search


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MMsINC code: MMs01424385

Type: Neutral
Formula: C₁₈H₁₇N₃O₅

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H17N3O5/c1-11(22)13-3-2-4-15(9-13)20-16(23)10-26-17(24)12-5-7-14(8-6-12)21-18(19)25/h2-9H,10H2,1H3,(H,20,23)(H3,19,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9088 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -4.22461	SlogP: 2.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0133394	Sterimol/B1: 2.45776	Sterimol/B2: 2.50942	Sterimol/B3: 3.19403
Sterimol/B4: 7.81351	Sterimol/L: 19.6676

Surface and Volume Properties
Accessible surface: 634.43	Positive charged surface: 376.732	Negative charged surface: 257.698	Volume: 321.25
Hydrophobic surface: 383.249	Hydrophilic surface: 251.181

Pharmacophoric Properties
Hydrogen bond donors: 3	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.