MMsINC Database Search


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MMsINC code: MMs00103947

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(NC(=O)CC)cc3)cc1

InChI:

InChI=1/C17H17N3O2/c1-3-17(21)19-12-4-9-16-15(10-12)18-11-20(16)13-5-7-14(22-2)8-6-13/h4-11H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5866 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.98405	SlogP: 3.3826	Reactive groups: 0

Topological Properties
Globularity: 0.0281653	Sterimol/B1: 2.48768	Sterimol/B2: 3.63731	Sterimol/B3: 3.75434
Sterimol/B4: 5.03325	Sterimol/L: 19.0015

Surface and Volume Properties
Accessible surface: 553.94	Positive charged surface: 375.184	Negative charged surface: 178.756	Volume: 288.625
Hydrophobic surface: 451.174	Hydrophilic surface: 102.766

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.