MMsINC Database Search


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

MMsINC code: MMs00428691

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(Cc1ccc(cc1)C)c1cc(ccc1)CNCc1cccnc1

InChI:

InChI=1/C21H22N2O/c1-17-7-9-18(10-8-17)16-24-21-6-2-4-19(12-21)13-23-15-20-5-3-11-22-14-20/h2-12,14,23H,13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9125 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -3.92734	SlogP: 5.05802	Reactive groups: 0

Topological Properties
Globularity: 0.0509148	Sterimol/B1: 3.27564	Sterimol/B2: 3.42022	Sterimol/B3: 3.87081
Sterimol/B4: 7.88094	Sterimol/L: 18.9783

Surface and Volume Properties
Accessible surface: 646.274	Positive charged surface: 421.795	Negative charged surface: 224.479	Volume: 336.25
Hydrophobic surface: 596.175	Hydrophilic surface: 50.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00428692
ASINEX-ZINC04999708