MMsINC Database Search


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

MMsINC code: MMs03025423

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

o1c(CC)c(nc1N(CC)CC)-c1ccccc1

InChI:

InChI=1/C15H20N2O/c1-4-13-14(12-10-8-7-9-11-12)16-15(18-13)17(5-2)6-3/h7-11H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6663 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -4.29332	SlogP: 3.75017	Reactive groups: 0

Topological Properties
Globularity: 0.113702	Sterimol/B1: 2.14354	Sterimol/B2: 2.34443	Sterimol/B3: 5.03784
Sterimol/B4: 7.4131	Sterimol/L: 13.6187

Surface and Volume Properties
Accessible surface: 509.291	Positive charged surface: 355.352	Negative charged surface: 153.939	Volume: 263.375
Hydrophobic surface: 412.423	Hydrophilic surface: 96.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.