MMsINC Database Search


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MMsINC code: MMs01753538

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-11(16-19-14-5-3-4-6-15(14)20-16)18-17(21)12-7-9-13(22-2)10-8-12/h3-11H,1-2H3,(H,18,21)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.93 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.92802	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0352379	Sterimol/B1: 2.20154	Sterimol/B2: 2.3345	Sterimol/B3: 4.26596
Sterimol/B4: 7.74217	Sterimol/L: 17.1204

Surface and Volume Properties
Accessible surface: 558.005	Positive charged surface: 350.738	Negative charged surface: 207.266	Volume: 288.25
Hydrophobic surface: 454.292	Hydrophilic surface: 103.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.