MMsINC Database Search


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MMsINC code: MMs02687938

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1ccccc1C1CC1)Nc1ccccc1

InChI:

InChI=1/C16H16N2O/c19-16(17-13-6-2-1-3-7-13)18-15-9-5-4-8-14(15)12-10-11-12/h1-9,12H,10-11H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8713 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.34092	SlogP: 4.208	Reactive groups: 0

Topological Properties
Globularity: 0.0480041	Sterimol/B1: 2.92824	Sterimol/B2: 3.36244	Sterimol/B3: 4.75876
Sterimol/B4: 5.10161	Sterimol/L: 14.9422

Surface and Volume Properties
Accessible surface: 502.767	Positive charged surface: 294.025	Negative charged surface: 208.741	Volume: 257.75
Hydrophobic surface: 412.794	Hydrophilic surface: 89.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.