MMsINC Database Search


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MMsINC code: MMs01181151

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)CN1Cc2c(cccc2)C1=O)CCCC

InChI:

InChI=1/C22H24N2O4/c1-2-3-10-23(12-16-8-9-19-20(11-16)28-15-27-19)21(25)14-24-13-17-6-4-5-7-18(17)22(24)26/h4-9,11H,2-3,10,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2006 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.3812	SlogP: 3.7328	Reactive groups: 0

Topological Properties
Globularity: 0.0716838	Sterimol/B1: 2.23659	Sterimol/B2: 3.48505	Sterimol/B3: 4.11734
Sterimol/B4: 11.5839	Sterimol/L: 17.4336

Surface and Volume Properties
Accessible surface: 660.794	Positive charged surface: 440.628	Negative charged surface: 220.166	Volume: 368.625
Hydrophobic surface: 510.867	Hydrophilic surface: 149.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.