MMsINC Database Search


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MMsINC code: MMs01997557

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)CC)cc2)CC

InChI:

InChI=1/C16H16N2O2/c1-3-14(19)17-12-8-9-13-15-10(12)6-5-7-11(15)16(20)18(13)4-2/h5-9H,3-4H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2965 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.21969	SlogP: 3.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0326858	Sterimol/B1: 2.59857	Sterimol/B2: 3.02176	Sterimol/B3: 3.1935
Sterimol/B4: 7.35312	Sterimol/L: 14.5593

Surface and Volume Properties
Accessible surface: 497.517	Positive charged surface: 312.199	Negative charged surface: 174.162	Volume: 259.75
Hydrophobic surface: 378.378	Hydrophilic surface: 119.139

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.