MMsINC Database Search


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

MMsINC code: MMs03028565

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c(cc1OC)CCNC2Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O2/c1-23-19-10-13-7-8-21-18(16(13)11-20(19)24-2)9-14-12-22-17-6-4-3-5-15(14)17/h3-6,10-12,18,21-22H,7-9H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.816 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.52928	SlogP: 3.71004	Reactive groups: 0

Topological Properties
Globularity: 0.0620125	Sterimol/B1: 3.02721	Sterimol/B2: 3.46397	Sterimol/B3: 4.20807
Sterimol/B4: 7.15631	Sterimol/L: 16.8333

Surface and Volume Properties
Accessible surface: 580.971	Positive charged surface: 429.659	Negative charged surface: 147.342	Volume: 322
Hydrophobic surface: 512.48	Hydrophilic surface: 68.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03028566
PUBCHEM-ZINC03633780