MMsINC Database Search


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MMsINC code: MMs00277218

Type: Ionized
Formula: C₁₈H₂₃FNO₂+

SMILES:

Fc1ccccc1CC[NH2+]Cc1cc(OCC)c(OC)cc1

InChI:

InChI=1/C18H22FNO2/c1-3-22-18-12-14(8-9-17(18)21-2)13-20-11-10-15-6-4-5-7-16(15)19/h4-9,12,20H,3,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5531 kcal/mol

Physical Properties
Molecular Weight: 304.385 g/mol	logS: -3.65331	SlogP: 2.80547	Reactive groups: 0

Topological Properties
Globularity: 0.0322543	Sterimol/B1: 2.5182	Sterimol/B2: 3.02529	Sterimol/B3: 3.35334
Sterimol/B4: 8.17688	Sterimol/L: 18.3727

Surface and Volume Properties
Accessible surface: 611.052	Positive charged surface: 440.441	Negative charged surface: 170.611	Volume: 315
Hydrophobic surface: 547.728	Hydrophilic surface: 63.324

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:

MMs00277217
ASINEX-ZINC02738651