MMsINC Database Search


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MMsINC code: MMs01837502

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

OCCCc1nc2c(n1C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C19H20N2O/c22-15-7-13-19-20-17-11-4-5-12-18(17)21(19)14-6-10-16-8-2-1-3-9-16/h1-6,8-12,22H,7,13-15H2/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1669 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.83839	SlogP: 3.94097	Reactive groups: 0

Topological Properties
Globularity: 0.1184	Sterimol/B1: 2.42473	Sterimol/B2: 2.74153	Sterimol/B3: 4.8506
Sterimol/B4: 8.34947	Sterimol/L: 15.1121

Surface and Volume Properties
Accessible surface: 559.686	Positive charged surface: 350.303	Negative charged surface: 209.383	Volume: 306
Hydrophobic surface: 470.457	Hydrophilic surface: 89.229

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.