MMsINC Database Search


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MMsINC code: MMs03278532

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCCC)c1cc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C20H20N2O/c1-3-12-21-20(23)17-13-19(15-9-5-4-8-14(15)2)22-18-11-7-6-10-16(17)18/h4-11,13H,3,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4893 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.51763	SlogP: 4.35002	Reactive groups: 0

Topological Properties
Globularity: 0.0588983	Sterimol/B1: 3.43137	Sterimol/B2: 3.72563	Sterimol/B3: 4.47676
Sterimol/B4: 8.75059	Sterimol/L: 14.6407

Surface and Volume Properties
Accessible surface: 579.27	Positive charged surface: 351.868	Negative charged surface: 218.458	Volume: 314.125
Hydrophobic surface: 508.675	Hydrophilic surface: 70.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.