MMsINC Database Search


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

MMsINC code: MMs01258883

Type: Neutral
Formula: C₁₉H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C(=O)N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H24N2O3/c20-19(23)15-8-10-21(11-9-15)12-16(22)13-24-18-7-3-5-14-4-1-2-6-17(14)18/h1-7,15-16,22H,8-13H2,(H2,20,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3286 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -3.57152	SlogP: 0.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0341613	Sterimol/B1: 2.87069	Sterimol/B2: 3.42236	Sterimol/B3: 3.66257
Sterimol/B4: 7.24963	Sterimol/L: 18.655

Surface and Volume Properties
Accessible surface: 604.624	Positive charged surface: 413.592	Negative charged surface: 180.389	Volume: 329.5
Hydrophobic surface: 461.11	Hydrophilic surface: 143.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01258884
ENAMINE-ZINC02626142