MMsINC Database Search


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MMsINC code: MMs00106959

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C16H18N2O2/c19-11-12-9-18(15-8-4-3-7-14(12)15)10-16(20)17-13-5-1-2-6-13/h3-4,7-9,11,13H,1-2,5-6,10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6807 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.70339	SlogP: 2.779	Reactive groups: 1

Topological Properties
Globularity: 0.0582735	Sterimol/B1: 2.91374	Sterimol/B2: 3.21262	Sterimol/B3: 4.05186
Sterimol/B4: 7.52256	Sterimol/L: 14.6542

Surface and Volume Properties
Accessible surface: 520.136	Positive charged surface: 334.599	Negative charged surface: 179.694	Volume: 269.625
Hydrophobic surface: 414.539	Hydrophilic surface: 105.597

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.