MMsINC Database Search


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MMsINC code: MMs00091589

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(N1CCCCC1)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C22H26N2O/c25-22(24-13-4-1-5-14-24)20-10-8-18(9-11-20)16-23-15-12-19-6-2-3-7-21(19)17-23/h2-3,6-11H,1,4-5,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6715 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.00239	SlogP: 4.40377	Reactive groups: 0

Topological Properties
Globularity: 0.0662102	Sterimol/B1: 2.68532	Sterimol/B2: 2.94845	Sterimol/B3: 4.1947
Sterimol/B4: 8.05509	Sterimol/L: 16.0632

Surface and Volume Properties
Accessible surface: 614.072	Positive charged surface: 429.274	Negative charged surface: 184.798	Volume: 347.75
Hydrophobic surface: 573.342	Hydrophilic surface: 40.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00091590
ASINEX-ZINC00203191