MMsINC Database Search


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MMsINC code: MMs00288809

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCCCN1C=Nc2c(cccc2)C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C20H22N2O3/c1-2-24-16-9-11-17(12-10-16)25-14-6-5-13-22-15-21-19-8-4-3-7-18(19)20(22)23/h3-4,7-12,15H,2,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9615 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.60759	SlogP: 4.0601	Reactive groups: 0

Topological Properties
Globularity: 0.034149	Sterimol/B1: 2.55739	Sterimol/B2: 3.70219	Sterimol/B3: 4.15445
Sterimol/B4: 6.94663	Sterimol/L: 20.8029

Surface and Volume Properties
Accessible surface: 645.689	Positive charged surface: 428.722	Negative charged surface: 216.966	Volume: 336.375
Hydrophobic surface: 544.628	Hydrophilic surface: 101.061

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.