MMsINC Database Search


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MMsINC code: MMs03214566

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1c(cnc1-c1cccnc1)-c1ccc(OCCC(C)=C)cc1

InChI:

InChI=1/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-8,10,12-13H,1,9,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1407 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.09449	SlogP: 4.7486	Reactive groups: 0

Topological Properties
Globularity: 0.016513	Sterimol/B1: 2.20433	Sterimol/B2: 3.4106	Sterimol/B3: 4.81137
Sterimol/B4: 5.06157	Sterimol/L: 20.249

Surface and Volume Properties
Accessible surface: 594.563	Positive charged surface: 395.907	Negative charged surface: 198.656	Volume: 310.125
Hydrophobic surface: 510.975	Hydrophilic surface: 83.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.