MMsINC Database Search


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MMsINC code: MMs01774281

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1)CCC

InChI:

InChI=1/C23H24N2O4/c1-4-12-29-22(26)16-7-9-17(10-8-16)25-21-18-13-15(3)6-11-20(18)24-14-19(21)23(27)28-5-2/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.238 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.68731	SlogP: 5.03032	Reactive groups: 0

Topological Properties
Globularity: 0.140363	Sterimol/B1: 2.88178	Sterimol/B2: 6.54414	Sterimol/B3: 7.51882
Sterimol/B4: 8.12675	Sterimol/L: 15.9928

Surface and Volume Properties
Accessible surface: 707.981	Positive charged surface: 485.103	Negative charged surface: 219.805	Volume: 384.875
Hydrophobic surface: 569.717	Hydrophilic surface: 138.264

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.