MMsINC Database Search


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MMsINC code: MMs01366602

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H24N2O3/c1-2-16-10-12-18(13-11-16)24-21(25)15-27-22(26)9-5-6-17-14-23-20-8-4-3-7-19(17)20/h3-4,7-8,10-14,23H,2,5-6,9,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8821 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.18724	SlogP: 4.23484	Reactive groups: 1

Topological Properties
Globularity: 0.0276676	Sterimol/B1: 3.4972	Sterimol/B2: 3.68849	Sterimol/B3: 3.71593
Sterimol/B4: 5.68962	Sterimol/L: 23.3357

Surface and Volume Properties
Accessible surface: 696.715	Positive charged surface: 444.01	Negative charged surface: 247.836	Volume: 365
Hydrophobic surface: 540.027	Hydrophilic surface: 156.688

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