MMsINC Database Search


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MMsINC code: MMs03300933

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/c1cc(cc(c1)C)C)C(C)C

InChI:

InChI=1/C19H20N2O/c1-12(2)21-17-8-6-5-7-16(17)18(19(21)22)20-15-10-13(3)9-14(4)11-15/h5-12H,1-4H3/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1833 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.45562	SlogP: 4.17924	Reactive groups: 0

Topological Properties
Globularity: 0.131853	Sterimol/B1: 2.41906	Sterimol/B2: 3.28939	Sterimol/B3: 5.57707
Sterimol/B4: 5.99435	Sterimol/L: 14.4174

Surface and Volume Properties
Accessible surface: 542.516	Positive charged surface: 332.035	Negative charged surface: 210.482	Volume: 302.875
Hydrophobic surface: 455.876	Hydrophilic surface: 86.64

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.