MMsINC Database Search


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

MMsINC code: MMs03763484

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C1N2CC(N(Cc3c2c(N1)ccc3)CC(C=C)=C)C

InChI:

InChI=1/C16H19N3O/c1-4-11(2)8-18-10-13-6-5-7-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,1-2,8-10H2,3H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.191 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.16356	SlogP: 3.2512	Reactive groups: 0

Topological Properties
Globularity: 0.174677	Sterimol/B1: 2.47559	Sterimol/B2: 2.9579	Sterimol/B3: 5.24009
Sterimol/B4: 7.8802	Sterimol/L: 11.7057

Surface and Volume Properties
Accessible surface: 478.535	Positive charged surface: 293.623	Negative charged surface: 184.912	Volume: 271
Hydrophobic surface: 316.913	Hydrophilic surface: 161.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03763485
PUBCHEM-ZINC06488720