MMsINC Database Search


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

MMsINC code: MMs01437911

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(CN1CCC(=CC1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-22(19-9-5-6-10-20(19)23-16)21(25)15-24-13-11-18(12-14-24)17-7-3-2-4-8-17/h2-11,23H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0735 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.50504	SlogP: 4.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0403798	Sterimol/B1: 2.07141	Sterimol/B2: 2.8748	Sterimol/B3: 4.21907
Sterimol/B4: 8.53874	Sterimol/L: 18.7105

Surface and Volume Properties
Accessible surface: 612.335	Positive charged surface: 374.068	Negative charged surface: 233.447	Volume: 339
Hydrophobic surface: 546.296	Hydrophilic surface: 66.039

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

MMs01437912
ENAMINE-ZINC03431486