MMsINC Database Search


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

MMsINC code: MMs02583929

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O(CC(C)C)c1cc2c(NC(C)=C(CN3CCCC3)C2=O)cc1

InChI:

InChI=1/C19H26N2O2/c1-13(2)12-23-15-6-7-18-16(10-15)19(22)17(14(3)20-18)11-21-8-4-5-9-21/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2836 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.45481	SlogP: 3.6994	Reactive groups: 1

Topological Properties
Globularity: 0.0425907	Sterimol/B1: 2.52285	Sterimol/B2: 3.31827	Sterimol/B3: 3.73378
Sterimol/B4: 7.96668	Sterimol/L: 17.741

Surface and Volume Properties
Accessible surface: 595.595	Positive charged surface: 435.013	Negative charged surface: 160.583	Volume: 325.25
Hydrophobic surface: 508.075	Hydrophilic surface: 87.52

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

MMs02583930
OTAVA-ZINC04423752