MMsINC Database Search


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

MMsINC code: MMs00940734

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C19H19N3O/c1-2-3-11-21-19(23)15-13-18(17-10-6-7-12-20-17)22-16-9-5-4-8-14(15)16/h4-10,12-13H,2-3,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9696 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.26959	SlogP: 3.8267	Reactive groups: 0

Topological Properties
Globularity: 0.0107293	Sterimol/B1: 2.42565	Sterimol/B2: 2.59784	Sterimol/B3: 5.81933
Sterimol/B4: 8.22872	Sterimol/L: 15.9806

Surface and Volume Properties
Accessible surface: 597.87	Positive charged surface: 387.99	Negative charged surface: 203.64	Volume: 310.25
Hydrophobic surface: 503.13	Hydrophilic surface: 94.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.