MMsINC Database Search


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MMsINC code: MMs00178565

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)Cn1c2c(nc1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C17H16N2O2/c1-21-17(20)12-19-15-10-6-5-9-14(15)18-16(19)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4977 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.74151	SlogP: 3.06647	Reactive groups: 1

Topological Properties
Globularity: 0.1615	Sterimol/B1: 2.40661	Sterimol/B2: 2.78345	Sterimol/B3: 4.61604
Sterimol/B4: 8.54947	Sterimol/L: 13.0769

Surface and Volume Properties
Accessible surface: 496.756	Positive charged surface: 315.419	Negative charged surface: 181.337	Volume: 276.75
Hydrophobic surface: 451.089	Hydrophilic surface: 45.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.