MMsINC Database Search


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MMsINC code: MMs00259675

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CCC)c1ccc(N2C(=O)C(NCCc3ccc(OC)cc3)CC2=O)cc1

InChI:

InChI=1/C22H26N2O4/c1-3-14-28-19-10-6-17(7-11-19)24-21(25)15-20(22(24)26)23-13-12-16-4-8-18(27-2)9-5-16/h4-11,20,23H,3,12-15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.975 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.1251	SlogP: 2.94817	Reactive groups: 0

Topological Properties
Globularity: 0.0320349	Sterimol/B1: 2.72186	Sterimol/B2: 3.16564	Sterimol/B3: 4.7678
Sterimol/B4: 7.1229	Sterimol/L: 23.2136

Surface and Volume Properties
Accessible surface: 710.293	Positive charged surface: 476.619	Negative charged surface: 233.674	Volume: 376.875
Hydrophobic surface: 588.535	Hydrophilic surface: 121.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.