MMsINC Database Search


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MMsINC code: MMs00113721

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)C1CCCCC1C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H28N2O/c1-17-7-2-5-12-21(17)23-13-15-24(16-14-23)22(25)20-11-6-9-18-8-3-4-10-19(18)20/h3-4,6,8-11,17,21H,2,5,7,12-16H2,1H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.058 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.02254	SlogP: 4.1763	Reactive groups: 0

Topological Properties
Globularity: 0.140906	Sterimol/B1: 2.5244	Sterimol/B2: 3.40022	Sterimol/B3: 5.35783
Sterimol/B4: 6.87204	Sterimol/L: 15.1804

Surface and Volume Properties
Accessible surface: 592.616	Positive charged surface: 406.547	Negative charged surface: 176.749	Volume: 351
Hydrophobic surface: 546.996	Hydrophilic surface: 45.62

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00113722
ASINEX-ZINC00300536