MMsINC Database Search


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

MMsINC code: MMs02259166

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1O)Cc1[nH]c2c(cccc2)c1CCN

InChI:

InChI=1/C18H20N2O2/c1-22-18-11-12(6-7-17(18)21)10-16-14(8-9-19)13-4-2-3-5-15(13)20-16/h2-7,11,20-21H,8-10,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0574 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.04545	SlogP: 2.97404	Reactive groups: 0

Topological Properties
Globularity: 0.124456	Sterimol/B1: 3.52404	Sterimol/B2: 3.52755	Sterimol/B3: 4.24498
Sterimol/B4: 8.06836	Sterimol/L: 13.3752

Surface and Volume Properties
Accessible surface: 555.853	Positive charged surface: 386.124	Negative charged surface: 164.876	Volume: 298.125
Hydrophobic surface: 414.942	Hydrophilic surface: 140.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02259167
NCID-ZINC01607358