MMsINC Database Search


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MMsINC code: MMs02352505

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCCc1ccccc1)Cc1ncccc1

InChI:

InChI=1/C15H16N2O/c18-15(12-14-8-4-5-10-16-14)17-11-9-13-6-2-1-3-7-13/h1-8,10H,9,11-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9275 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.31663	SlogP: 1.98294	Reactive groups: 0

Topological Properties
Globularity: 0.0589328	Sterimol/B1: 3.14137	Sterimol/B2: 3.51186	Sterimol/B3: 4.13934
Sterimol/B4: 4.32807	Sterimol/L: 16.5383

Surface and Volume Properties
Accessible surface: 506.945	Positive charged surface: 329.661	Negative charged surface: 177.284	Volume: 248.625
Hydrophobic surface: 454.11	Hydrophilic surface: 52.835

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.