MMsINC Database Search


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MMsINC code: MMs01322918

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1NC(=O)COc1ncnc2c1cccc2)C

InChI:

InChI=1/C18H17N3O3/c1-12-7-8-16(23-2)15(9-12)21-17(22)10-24-18-13-5-3-4-6-14(13)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1874 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -5.01679	SlogP: 2.96432	Reactive groups: 0

Topological Properties
Globularity: 0.0179707	Sterimol/B1: 1.99724	Sterimol/B2: 2.29265	Sterimol/B3: 3.58283
Sterimol/B4: 8.71488	Sterimol/L: 16.8317

Surface and Volume Properties
Accessible surface: 588.73	Positive charged surface: 405.05	Negative charged surface: 178.393	Volume: 307
Hydrophobic surface: 472.183	Hydrophilic surface: 116.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.