MMsINC Database Search


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

MMsINC code: MMs03041643

Type: Ionized
Formula: C₁₉H₂₂IN₂O+

SMILES:

Ic1cc2c([nH]c(-c3ccccc3OC)c2CCCC[NH3+])cc1

InChI:

InChI=1/C19H21IN2O/c1-23-18-8-3-2-7-15(18)19-14(6-4-5-11-21)16-12-13(20)9-10-17(16)22-19/h2-3,7-10,12,22H,4-6,11,21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9336 kcal/mol

Physical Properties
Molecular Weight: 421.302 g/mol	logS: -5.2174	SlogP: 4.01267	Reactive groups: 0

Topological Properties
Globularity: 0.255488	Sterimol/B1: 2.39452	Sterimol/B2: 3.33851	Sterimol/B3: 7.45869
Sterimol/B4: 11.1312	Sterimol/L: 14.0646

Surface and Volume Properties
Accessible surface: 638.441	Positive charged surface: 412.447	Negative charged surface: 221.628	Volume: 343.875
Hydrophobic surface: 534.736	Hydrophilic surface: 103.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03041642
PUBCHEM-ZINC03686721