MMsINC Database Search


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MMsINC code: MMs01208199

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1ccccc1NC(=O)CC)C

InChI:

InChI=1/C17H16N2O2/c1-3-16(20)18-13-7-5-4-6-12(13)17-19-14-9-8-11(2)10-15(14)21-17/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.199 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.58569	SlogP: 4.15172	Reactive groups: 0

Topological Properties
Globularity: 0.015291	Sterimol/B1: 2.55397	Sterimol/B2: 2.56137	Sterimol/B3: 3.08757
Sterimol/B4: 9.51931	Sterimol/L: 14.891

Surface and Volume Properties
Accessible surface: 533.082	Positive charged surface: 333.295	Negative charged surface: 199.787	Volume: 273.125
Hydrophobic surface: 451.375	Hydrophilic surface: 81.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.