MMsINC Database Search


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MMsINC code: MMs01973719

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)C)cc2)CCC

InChI:

InChI=1/C16H16N2O2/c1-3-9-18-14-8-7-13(17-10(2)19)11-5-4-6-12(15(11)14)16(18)20/h4-8H,3,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2881 kcal/mol

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

Topological Properties
Globularity: 0.0317758	Sterimol/B1: 2.4165	Sterimol/B2: 2.44837	Sterimol/B3: 3.2068
Sterimol/B4: 7.50136	Sterimol/L: 14.8015

Surface and Volume Properties
Accessible surface: 497.164	Positive charged surface: 298.934	Negative charged surface: 187.41	Volume: 261.125
Hydrophobic surface: 390.906	Hydrophilic surface: 106.258

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.