MMsINC Database Search


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

MMsINC code: MMs02215585

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)NCc1ccccc1

InChI:

InChI=1/C16H18N2O/c1-12-8-9-13(2)15(10-12)18-16(19)17-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7508 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.83048	SlogP: 3.89154	Reactive groups: 0

Topological Properties
Globularity: 0.0449067	Sterimol/B1: 2.14623	Sterimol/B2: 3.4925	Sterimol/B3: 3.70589
Sterimol/B4: 7.58822	Sterimol/L: 16.2621

Surface and Volume Properties
Accessible surface: 525.041	Positive charged surface: 325.404	Negative charged surface: 199.638	Volume: 265.5
Hydrophobic surface: 466.564	Hydrophilic surface: 58.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.