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MMsINC code: MMs03388224

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CCCC)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-2-3-16-26-21-11-7-10-20(17-21)22(25)24-14-12-23(13-15-24)18-19-8-5-4-6-9-19/h4-11,17H,2-3,12-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.248 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.33423	SlogP: 4.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0341288	Sterimol/B1: 2.33733	Sterimol/B2: 3.39017	Sterimol/B3: 3.79922
Sterimol/B4: 8.6384	Sterimol/L: 20.496

Surface and Volume Properties
Accessible surface: 677.332	Positive charged surface: 472.377	Negative charged surface: 204.955	Volume: 368.125
Hydrophobic surface: 605.98	Hydrophilic surface: 71.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03388225
PUBCHEM-ZINC05792946