MMsINC Database Search


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MMsINC code: MMs01673109

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)C)c1ccccc1OC

InChI:

InChI=1/C20H20N2O3/c1-14-13-16(15-7-3-4-8-17(15)22-14)20(23)21-11-12-25-19-10-6-5-9-18(19)24-2/h3-10,13H,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.109 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.32804	SlogP: 3.36062	Reactive groups: 0

Topological Properties
Globularity: 0.078405	Sterimol/B1: 2.3286	Sterimol/B2: 2.57346	Sterimol/B3: 6.01467
Sterimol/B4: 8.12648	Sterimol/L: 17.977

Surface and Volume Properties
Accessible surface: 621.848	Positive charged surface: 413.19	Negative charged surface: 203.616	Volume: 327
Hydrophobic surface: 561.03	Hydrophilic surface: 60.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.