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MMsINC code: MMs03892214

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)CN(CC)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24N2O/c1-3-24(4-2)16-17-9-13-21(14-10-17)23-22(25)20-12-11-18-7-5-6-8-19(18)15-20/h5-15H,3-4,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4434 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.75862	SlogP: 5.2003	Reactive groups: 0

Topological Properties
Globularity: 0.0488097	Sterimol/B1: 2.39571	Sterimol/B2: 2.59606	Sterimol/B3: 6.15779
Sterimol/B4: 6.18711	Sterimol/L: 19.6407

Surface and Volume Properties
Accessible surface: 636.194	Positive charged surface: 389.131	Negative charged surface: 236.43	Volume: 347.125
Hydrophobic surface: 548.188	Hydrophilic surface: 88.006

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

MMs03892215
PUBCHEM-ZINC06891369