MMsINC Database Search


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MMsINC code: MMs00500583

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1295 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.75407	SlogP: 3.02087	Reactive groups: 0

Topological Properties
Globularity: 0.0612738	Sterimol/B1: 2.59514	Sterimol/B2: 3.05331	Sterimol/B3: 4.09891
Sterimol/B4: 5.43537	Sterimol/L: 15.6317

Surface and Volume Properties
Accessible surface: 505.478	Positive charged surface: 341.958	Negative charged surface: 163.52	Volume: 260.375
Hydrophobic surface: 404.531	Hydrophilic surface: 100.947

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.