MMsINC Database Search


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

MMsINC code: MMs02485193

Type: Ionized
Formula: C₁₇H₂₀NO₂+

SMILES:

O1CC[NH+](C)C(c2c1cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-18-10-11-20-16-12-14(19-2)8-9-15(16)17(18)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3143 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.24944	SlogP: 1.7872	Reactive groups: 0

Topological Properties
Globularity: 0.131436	Sterimol/B1: 3.73376	Sterimol/B2: 3.85177	Sterimol/B3: 4.11465
Sterimol/B4: 7.30035	Sterimol/L: 13.0201

Surface and Volume Properties
Accessible surface: 504.607	Positive charged surface: 385.823	Negative charged surface: 118.785	Volume: 279.5
Hydrophobic surface: 454.777	Hydrophilic surface: 49.83

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

Parent related molecule:

MMs02485192
NCID-ZINC05664503