MMsINC Database Search


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MMsINC code: MMs01939083

Type: Ionized
Formula: C₂₀H₂₁FNO₂+

SMILES:

Fc1ccc(cc1)COc1ccc2c(cccc2)c1C[NH2+]CCO

InChI:

InChI=1/C20H20FNO2/c21-17-8-5-15(6-9-17)14-24-20-10-7-16-3-1-2-4-18(16)19(20)13-22-11-12-23/h1-10,22-23H,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1618 kcal/mol

Physical Properties
Molecular Weight: 326.391 g/mol	logS: -4.88959	SlogP: 3.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0858783	Sterimol/B1: 3.36868	Sterimol/B2: 4.13467	Sterimol/B3: 4.53341
Sterimol/B4: 5.57437	Sterimol/L: 16.592

Surface and Volume Properties
Accessible surface: 561.352	Positive charged surface: 366.366	Negative charged surface: 186.629	Volume: 322.25
Hydrophobic surface: 508.744	Hydrophilic surface: 52.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01939082
IBS-ZINC05323465