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MMsINC code: MMs02939889

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

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

InChI:

InChI=1/C22H28N2O/c1-2-3-6-14-23-22(25)20-11-9-18(10-12-20)16-24-15-13-19-7-4-5-8-21(19)17-24/h4-5,7-12H,2-3,6,13-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7474 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -4.91365	SlogP: 4.69767	Reactive groups: 0

Topological Properties
Globularity: 0.0363028	Sterimol/B1: 3.40686	Sterimol/B2: 3.76001	Sterimol/B3: 4.69692
Sterimol/B4: 6.22759	Sterimol/L: 20.001

Surface and Volume Properties
Accessible surface: 667.013	Positive charged surface: 460.608	Negative charged surface: 206.405	Volume: 361.25
Hydrophobic surface: 592.475	Hydrophilic surface: 74.538

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02939890
PUBCHEM-ZINC02853585