MMsINC Database Search


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MMsINC code: MMs01537025

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C23H22N2O4/c1-16-13-17-7-2-5-11-21(17)25(16)22(26)15-29-23(27)19-9-3-4-10-20(19)24-14-18-8-6-12-28-18/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.804 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.48406	SlogP: 4.29267	Reactive groups: 0

Topological Properties
Globularity: 0.0272016	Sterimol/B1: 2.35756	Sterimol/B2: 4.30587	Sterimol/B3: 4.76603
Sterimol/B4: 8.455	Sterimol/L: 15.4726

Surface and Volume Properties
Accessible surface: 689.481	Positive charged surface: 399.225	Negative charged surface: 290.255	Volume: 374.5
Hydrophobic surface: 589.034	Hydrophilic surface: 100.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.