MMsINC Database Search


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

MMsINC code: MMs02359376

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccccc1)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H22N2O/c1-18(2,3)20(14-15-10-6-4-7-11-15)17(21)19-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.636 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.07173	SlogP: 4.7856	Reactive groups: 0

Topological Properties
Globularity: 0.100521	Sterimol/B1: 3.09856	Sterimol/B2: 3.54072	Sterimol/B3: 4.00326
Sterimol/B4: 8.00234	Sterimol/L: 14.2613

Surface and Volume Properties
Accessible surface: 518.819	Positive charged surface: 303.551	Negative charged surface: 215.268	Volume: 296.25
Hydrophobic surface: 448.72	Hydrophilic surface: 70.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.