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MMsINC code: MMs01891471

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O/c25-22(24-14-12-19-9-4-5-10-20(19)17-24)21-11-6-13-23(16-21)15-18-7-2-1-3-8-18/h1-5,7-10,21H,6,11-17H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4287 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -3.58354	SlogP: 4.01627	Reactive groups: 0

Topological Properties
Globularity: 0.0777465	Sterimol/B1: 3.58672	Sterimol/B2: 3.81394	Sterimol/B3: 4.3478
Sterimol/B4: 6.05917	Sterimol/L: 17.6807

Surface and Volume Properties
Accessible surface: 609.978	Positive charged surface: 411.547	Negative charged surface: 198.431	Volume: 347.25
Hydrophobic surface: 575.727	Hydrophilic surface: 34.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01891472
IBS-ZINC04746156