MMsINC Database Search


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

MMsINC code: MMs01689744

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(N)CN(Cc1ccc(cc1)-c1ccccc1)C(C)C

InChI:

InChI=1/C18H22N2O/c1-14(2)20(13-18(19)21)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4618 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.61569	SlogP: 3.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0596036	Sterimol/B1: 2.20891	Sterimol/B2: 3.13802	Sterimol/B3: 5.23597
Sterimol/B4: 6.23352	Sterimol/L: 16.6214

Surface and Volume Properties
Accessible surface: 533.433	Positive charged surface: 321.744	Negative charged surface: 202.454	Volume: 296.625
Hydrophobic surface: 392.118	Hydrophilic surface: 141.315

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

MMs01689745
ENAMINE-ZINC06647992