MMsINC Database Search


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

MMsINC code: MMs00720424

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CCCC[NH2+]Cc1ccccc1)c1ccc(cc1OC)C

InChI:

InChI=1/C19H25NO2/c1-16-10-11-18(19(14-16)21-2)22-13-7-6-12-20-15-17-8-4-3-5-9-17/h3-5,8-11,14,20H,6-7,12-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0512 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.87355	SlogP: 3.19262	Reactive groups: 0

Topological Properties
Globularity: 0.0259936	Sterimol/B1: 2.72206	Sterimol/B2: 3.64816	Sterimol/B3: 3.65069
Sterimol/B4: 7.36247	Sterimol/L: 20.6119

Surface and Volume Properties
Accessible surface: 642.256	Positive charged surface: 472.894	Negative charged surface: 169.362	Volume: 328
Hydrophobic surface: 601.089	Hydrophilic surface: 41.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00720423
CHEMBRIDGE-ZINC02824091