MMsINC Database Search


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MMsINC code: MMs00996716

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13-7-9-15(10-8-13)19-16(22)11-12-17-20-18(21-23-17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7258 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.57103	SlogP: 3.61629	Reactive groups: 0

Topological Properties
Globularity: 0.0284384	Sterimol/B1: 3.4112	Sterimol/B2: 3.42717	Sterimol/B3: 3.56948
Sterimol/B4: 4.54122	Sterimol/L: 20.405

Surface and Volume Properties
Accessible surface: 593.495	Positive charged surface: 346.089	Negative charged surface: 247.406	Volume: 301.375
Hydrophobic surface: 504.186	Hydrophilic surface: 89.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.