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MMsINC code: MMs03021165

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

o1c(c(nc1CCNC1CCCC1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-3-9-17(10-4-1)21-22(18-11-5-2-6-12-18)25-20(24-21)15-16-23-19-13-7-8-14-19/h1-6,9-12,19,23H,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6963 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.57948	SlogP: 5.08327	Reactive groups: 0

Topological Properties
Globularity: 0.055793	Sterimol/B1: 2.82355	Sterimol/B2: 2.98718	Sterimol/B3: 4.99638
Sterimol/B4: 9.01339	Sterimol/L: 17.0769

Surface and Volume Properties
Accessible surface: 638.668	Positive charged surface: 438.293	Negative charged surface: 200.374	Volume: 351.375
Hydrophobic surface: 602.921	Hydrophilic surface: 35.747

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03021166
PUBCHEM-ZINC03609086