MMsINC Database Search


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MMsINC code: MMs02663083

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ncccc1)CCCc1ccccc1

InChI:

InChI=1/C16H18N2O/c19-16(18-13-15-10-4-5-12-17-15)11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4622 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.6523	SlogP: 2.98707	Reactive groups: 0

Topological Properties
Globularity: 0.0359509	Sterimol/B1: 2.83181	Sterimol/B2: 3.59103	Sterimol/B3: 3.91772
Sterimol/B4: 3.93495	Sterimol/L: 18.5094

Surface and Volume Properties
Accessible surface: 540.126	Positive charged surface: 353.523	Negative charged surface: 186.603	Volume: 268.375
Hydrophobic surface: 475.273	Hydrophilic surface: 64.853

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.