MMsINC Database Search


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MMsINC code: MMs03032856

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

OCC/1=C2C(=N\C\1=C\C=C\c1ccc(N(C)C)cc1)C=CC=C2

InChI:

InChI=1/C20H20N2O/c1-22(2)16-12-10-15(11-13-16)6-5-9-20-18(14-23)17-7-3-4-8-19(17)21-20/h3-13,23H,14H2,1-2H3/b6-5+,20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.958 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.73439	SlogP: 3.5192	Reactive groups: 0

Topological Properties
Globularity: 0.00568963	Sterimol/B1: 2.38496	Sterimol/B2: 2.66936	Sterimol/B3: 4.47615
Sterimol/B4: 4.56792	Sterimol/L: 18.8529

Surface and Volume Properties
Accessible surface: 574.959	Positive charged surface: 377.021	Negative charged surface: 197.938	Volume: 316.25
Hydrophobic surface: 503.766	Hydrophilic surface: 71.193

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.