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MMsINC code: MMs01964340

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1cccc1C(=O)NCCc1[nH]c(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O2/c1-12-4-6-13(7-5-12)16-19-11-14(20-16)8-9-18-17(21)15-3-2-10-22-15/h2-7,10-11H,8-9H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2488 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -5.02867	SlogP: 2.95059	Reactive groups: 0

Topological Properties
Globularity: 0.0309719	Sterimol/B1: 2.68641	Sterimol/B2: 3.46858	Sterimol/B3: 3.47622
Sterimol/B4: 5.97335	Sterimol/L: 20.2026

Surface and Volume Properties
Accessible surface: 582.104	Positive charged surface: 358.892	Negative charged surface: 223.212	Volume: 289.25
Hydrophobic surface: 491.002	Hydrophilic surface: 91.102

Pharmacophoric Properties
Hydrogen bond donors: 3	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.