MMsINC Database Search


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

MMsINC code: MMs03778380

Type: Neutral
Formula: C₁₉H₂₉N₂O₃+

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)CC[N+]1(CCCCC1)C

InChI:

InChI=1/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1897 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -2.10511	SlogP: 3.05297	Reactive groups: 0

Topological Properties
Globularity: 0.0285676	Sterimol/B1: 2.40117	Sterimol/B2: 3.57609	Sterimol/B3: 4.41803
Sterimol/B4: 5.09637	Sterimol/L: 21.3472

Surface and Volume Properties
Accessible surface: 626.486	Positive charged surface: 463.089	Negative charged surface: 163.397	Volume: 340.625
Hydrophobic surface: 460.71	Hydrophilic surface: 165.776

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

MMs03778381
PUBCHEM-ZINC06519735