MMsINC Database Search


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MMsINC code: MMs01133003

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CCCNC(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C22H24N2O2/c1-17-20(22(25)23-14-9-15-26-2)16-21(18-10-5-3-6-11-18)24(17)19-12-7-4-8-13-19/h3-8,10-13,16H,9,14-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4572 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.74508	SlogP: 4.21902	Reactive groups: 0

Topological Properties
Globularity: 0.0286236	Sterimol/B1: 1.969	Sterimol/B2: 3.38279	Sterimol/B3: 3.5125
Sterimol/B4: 9.63589	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 650.21	Positive charged surface: 437.237	Negative charged surface: 212.973	Volume: 359.625
Hydrophobic surface: 595.764	Hydrophilic surface: 54.446

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: no related molecules available.