MMsINC Database Search


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MMsINC code: MMs00238918

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC1CCCCC1)c1nccc2c1cccc2

InChI:

InChI=1/C16H18N2O/c19-16(18-13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h4-6,9-11,13H,1-3,7-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6934 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.77481	SlogP: 3.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0435702	Sterimol/B1: 3.06077	Sterimol/B2: 3.2049	Sterimol/B3: 3.39205
Sterimol/B4: 6.67785	Sterimol/L: 15.0829

Surface and Volume Properties
Accessible surface: 493.011	Positive charged surface: 336.106	Negative charged surface: 145.834	Volume: 258.875
Hydrophobic surface: 448.427	Hydrophilic surface: 44.584

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.