MMsINC Database Search


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MMsINC code: MMs01171798

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NCC(=O)Nc1cc(ccc1)C)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C22H28N2O2/c1-3-4-5-6-9-18-11-13-19(14-12-18)22(26)23-16-21(25)24-20-10-7-8-17(2)15-20/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8365 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -7.05138	SlogP: 4.48629	Reactive groups: 0

Topological Properties
Globularity: 0.0195571	Sterimol/B1: 2.32987	Sterimol/B2: 3.17136	Sterimol/B3: 4.79503
Sterimol/B4: 7.21037	Sterimol/L: 24.0793

Surface and Volume Properties
Accessible surface: 712.277	Positive charged surface: 466.507	Negative charged surface: 245.77	Volume: 373.125
Hydrophobic surface: 596.177	Hydrophilic surface: 116.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.