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MMsINC code: MMs02853105

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)c1ccccc1)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C17H16N2O2/c18-9-8-13-11-19-16-7-6-14(10-15(13)16)21-17(20)12-4-2-1-3-5-12/h1-7,10-11,19H,8-9,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0741 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.51523	SlogP: 2.88827	Reactive groups: 0

Topological Properties
Globularity: 0.0676901	Sterimol/B1: 3.5786	Sterimol/B2: 3.90354	Sterimol/B3: 4.43208
Sterimol/B4: 6.53483	Sterimol/L: 15.5182

Surface and Volume Properties
Accessible surface: 541.63	Positive charged surface: 334.549	Negative charged surface: 202.321	Volume: 276.25
Hydrophobic surface: 395.435	Hydrophilic surface: 146.195

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02853106
PUBCHEM-ZINC02017287