MMsINC Database Search


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MMsINC code: MMs01673552

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(NCC(=O)NCCCc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O2/c25-21(23-14-6-9-17-7-2-1-3-8-17)16-24-22(26)20-13-12-18-10-4-5-11-19(18)15-20/h1-5,7-8,10-13,15H,6,9,14,16H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6728 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.6126	SlogP: 3.31857	Reactive groups: 0

Topological Properties
Globularity: 0.0165681	Sterimol/B1: 3.33975	Sterimol/B2: 3.61715	Sterimol/B3: 3.61871
Sterimol/B4: 4.84855	Sterimol/L: 23.2652

Surface and Volume Properties
Accessible surface: 672.572	Positive charged surface: 394.445	Negative charged surface: 265.369	Volume: 351
Hydrophobic surface: 574.086	Hydrophilic surface: 98.486

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.