MMsINC Database Search


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MMsINC code: MMs02650969

Type: Ionized
Formula: C₁₉H₂₄FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1ccc(OCC)cc1

InChI:

InChI=1/C19H23FN2O/c1-2-23-17-9-7-16(8-10-17)15-21-11-13-22(14-12-21)19-6-4-3-5-18(19)20/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.53 kcal/mol

Physical Properties
Molecular Weight: 315.412 g/mol	logS: -3.7751	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.0459912	Sterimol/B1: 2.56365	Sterimol/B2: 3.598	Sterimol/B3: 4.54608
Sterimol/B4: 5.52936	Sterimol/L: 19.3527

Surface and Volume Properties
Accessible surface: 596.373	Positive charged surface: 424.286	Negative charged surface: 172.088	Volume: 328
Hydrophobic surface: 534.501	Hydrophilic surface: 61.872

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02650968
PUBCHEM-ZINC00292242