MMsINC Database Search


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MMsINC code: MMs01134276

Type: Ionized
Formula: C₂₃H₂₀FN₂O+

SMILES:

Fc1cc(ccc1)-c1c2c(cncc2)c(cc1)C[NH2+]Cc1ccccc1O

InChI:

InChI=1/C23H19FN2O/c24-19-6-3-5-16(12-19)20-9-8-17(22-15-25-11-10-21(20)22)13-26-14-18-4-1-2-7-23(18)27/h1-12,15,26-27H,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7805 kcal/mol

Physical Properties
Molecular Weight: 359.424 g/mol	logS: -5.84804	SlogP: 4.5429	Reactive groups: 0

Topological Properties
Globularity: 0.0764283	Sterimol/B1: 3.00709	Sterimol/B2: 4.3437	Sterimol/B3: 4.82024
Sterimol/B4: 5.81325	Sterimol/L: 18.2303

Surface and Volume Properties
Accessible surface: 629.762	Positive charged surface: 394.442	Negative charged surface: 226.091	Volume: 354.75
Hydrophobic surface: 560.06	Hydrophilic surface: 69.702

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:

MMs01134275
COMGENEX-ZINC04376820