MMsINC Database Search


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

MMsINC code: MMs01296126

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ccc(cc1)C)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.9606 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.61405	SlogP: 3.52722	Reactive groups: 1

Topological Properties
Globularity: 0.0732665	Sterimol/B1: 2.31385	Sterimol/B2: 3.61753	Sterimol/B3: 3.62279
Sterimol/B4: 6.07488	Sterimol/L: 17.1757

Surface and Volume Properties
Accessible surface: 544.684	Positive charged surface: 336.088	Negative charged surface: 208.596	Volume: 266.375
Hydrophobic surface: 463.678	Hydrophilic surface: 81.006

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.