MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02909939

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C/1/C(/CCCC\C\1=C/c1cccnc1)=C\c1cccnc1

InChI:

InChI=1/C19H18N2O/c22-19-17(11-15-5-3-9-20-13-15)7-1-2-8-18(19)12-16-6-4-10-21-14-16/h3-6,9-14H,1-2,7-8H2/b17-11-,18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.112 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -2.91535	SlogP: 4.0867	Reactive groups: 1

Topological Properties
Globularity: 0.125367	Sterimol/B1: 2.16553	Sterimol/B2: 2.66404	Sterimol/B3: 4.44645
Sterimol/B4: 7.7092	Sterimol/L: 12.3669

Surface and Volume Properties
Accessible surface: 475.575	Positive charged surface: 338.559	Negative charged surface: 137.016	Volume: 292.125
Hydrophobic surface: 442.11	Hydrophilic surface: 33.465

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.