MMsINC Database Search


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MMsINC code: MMs01779083

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCCC

InChI:

InChI=1/C23H26N2O3/c1-4-5-11-25(23(27)18-7-6-8-20(14-18)28-3)15-19-13-17-10-9-16(2)12-21(17)24-22(19)26/h6-10,12-14H,4-5,11,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.756 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.62776	SlogP: 4.28162	Reactive groups: 0

Topological Properties
Globularity: 0.0754244	Sterimol/B1: 2.31578	Sterimol/B2: 3.89065	Sterimol/B3: 4.23537
Sterimol/B4: 9.77885	Sterimol/L: 18.5098

Surface and Volume Properties
Accessible surface: 663.348	Positive charged surface: 446.125	Negative charged surface: 217.224	Volume: 378.75
Hydrophobic surface: 553.336	Hydrophilic surface: 110.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.