MMsINC Database Search


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

MMsINC code: MMs00407079

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

OC(CNCc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C18H22N2O/c1-3-20-17-7-5-4-6-15(17)16-10-14(8-9-18(16)20)12-19-11-13(2)21/h4-10,13,19,21H,3,11-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4088 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.60785	SlogP: 3.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0561473	Sterimol/B1: 2.16519	Sterimol/B2: 2.37055	Sterimol/B3: 4.72396
Sterimol/B4: 8.32858	Sterimol/L: 16.2122

Surface and Volume Properties
Accessible surface: 559.58	Positive charged surface: 364.996	Negative charged surface: 184.713	Volume: 298.875
Hydrophobic surface: 453.151	Hydrophilic surface: 106.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00407080
ASINEX-ZINC04942791