MMsINC Database Search


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MMsINC code: MMs00850067

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5721 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.75662	SlogP: 3.35767	Reactive groups: 0

Topological Properties
Globularity: 0.0874484	Sterimol/B1: 3.23539	Sterimol/B2: 3.89514	Sterimol/B3: 4.51532
Sterimol/B4: 5.51605	Sterimol/L: 16.595

Surface and Volume Properties
Accessible surface: 537.16	Positive charged surface: 345.893	Negative charged surface: 187.818	Volume: 273.875
Hydrophobic surface: 445.141	Hydrophilic surface: 92.019

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: no related molecules available.