MMsINC Database Search


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

MMsINC code: MMs01379968

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(CN1CCN(CC1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C19H23N3O/c1-15-6-7-17(16(2)13-15)18(23)14-21-9-11-22(12-10-21)19-5-3-4-8-20-19/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.138 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.45923	SlogP: 2.70334	Reactive groups: 0

Topological Properties
Globularity: 0.0376021	Sterimol/B1: 3.09089	Sterimol/B2: 3.67554	Sterimol/B3: 3.71294
Sterimol/B4: 4.81731	Sterimol/L: 19.154

Surface and Volume Properties
Accessible surface: 580.593	Positive charged surface: 422.081	Negative charged surface: 158.513	Volume: 318.5
Hydrophobic surface: 542.953	Hydrophilic surface: 37.64

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

MMs01379969
ENAMINE-ZINC03336226