MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00621753

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1nccc(c1)C)CCCc1ccccc1

InChI:

InChI=1/C16H18N2O/c1-13-10-11-17-15(12-13)18-16(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9196 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.34052	SlogP: 3.35139	Reactive groups: 0

Topological Properties
Globularity: 0.0390437	Sterimol/B1: 3.08625	Sterimol/B2: 3.51263	Sterimol/B3: 3.72071
Sterimol/B4: 4.9823	Sterimol/L: 17.9344

Surface and Volume Properties
Accessible surface: 529.034	Positive charged surface: 352.93	Negative charged surface: 176.104	Volume: 267.75
Hydrophobic surface: 469.597	Hydrophilic surface: 59.437

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.