MMsINC Database Search


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MMsINC code: MMs00138669

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1nc2CC(CC(=O)c2cn1)(C)C

InChI:

InChI=1/C18H19N3O3/c1-18(2)8-13-12(14(22)9-18)10-19-17(20-13)21-16(23)11-6-4-5-7-15(11)24-3/h4-7,10H,8-9H2,1-3H3,(H,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3872 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.66568	SlogP: 2.89257	Reactive groups: 0

Topological Properties
Globularity: 0.0263988	Sterimol/B1: 2.0252	Sterimol/B2: 4.81566	Sterimol/B3: 4.90778
Sterimol/B4: 5.05288	Sterimol/L: 16.9641

Surface and Volume Properties
Accessible surface: 569.315	Positive charged surface: 395.659	Negative charged surface: 173.656	Volume: 308.375
Hydrophobic surface: 424.8	Hydrophilic surface: 144.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.