MMsINC Database Search


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MMsINC code: MMs01128798

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N(CC)CC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-3-22(4-2)20(23)17-14-19(15-10-6-5-7-11-15)21-18-13-9-8-12-16(17)18/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7712 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.06316	SlogP: 4.3838	Reactive groups: 0

Topological Properties
Globularity: 0.11665	Sterimol/B1: 2.45109	Sterimol/B2: 2.48452	Sterimol/B3: 5.77598
Sterimol/B4: 9.97584	Sterimol/L: 14.0497

Surface and Volume Properties
Accessible surface: 558.176	Positive charged surface: 326.177	Negative charged surface: 224.214	Volume: 314.125
Hydrophobic surface: 477.23	Hydrophilic surface: 80.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.