MMsINC Database Search


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MMsINC code: MMs02957978

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccc(cc1)C)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C18H17N3O2/c1-12-8-10-15(11-9-12)18-20-16(21-23-18)13(2)19-17(22)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9943 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.89889	SlogP: 3.63152	Reactive groups: 0

Topological Properties
Globularity: 0.0503653	Sterimol/B1: 2.69512	Sterimol/B2: 3.79919	Sterimol/B3: 4.55189
Sterimol/B4: 5.55845	Sterimol/L: 18.8707

Surface and Volume Properties
Accessible surface: 583.006	Positive charged surface: 319.584	Negative charged surface: 263.422	Volume: 298.875
Hydrophobic surface: 482.691	Hydrophilic surface: 100.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.