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MMsINC code: MMs00736016

Type: Ionized
Formula: C₂₅H₂₆FN₂O₂+

SMILES:

Fc1ccccc1COc1c(cccc1OC)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H25FN2O2/c1-29-24-12-6-8-19(25(24)30-17-20-7-2-4-10-22(20)26)15-27-14-13-18-16-28-23-11-5-3-9-21(18)23/h2-12,16,27-28H,13-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3967 kcal/mol

Physical Properties
Molecular Weight: 405.493 g/mol	logS: -5.3839	SlogP: 4.73347	Reactive groups: 0

Topological Properties
Globularity: 0.069441	Sterimol/B1: 2.20239	Sterimol/B2: 4.3358	Sterimol/B3: 5.62107
Sterimol/B4: 6.87844	Sterimol/L: 17.1501

Surface and Volume Properties
Accessible surface: 646.266	Positive charged surface: 439.85	Negative charged surface: 202.848	Volume: 407.5
Hydrophobic surface: 568.268	Hydrophilic surface: 77.998

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

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Parent related molecule:

MMs00736015
CHEMBRIDGE-ZINC02886521