MMsINC Database Search


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MMsINC code: MMs02142355

Type: Neutral
Formula: C₂₀H₂₃FN₃+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C20H22FN3/c1-15-19(18-4-2-3-5-20(18)22-15)14-23-10-12-24(13-11-23)17-8-6-16(21)7-9-17/h2-9,22H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5516 kcal/mol

Physical Properties
Molecular Weight: 324.423 g/mol	logS: -4.0008	SlogP: 2.78692	Reactive groups: 0

Topological Properties
Globularity: 0.0961243	Sterimol/B1: 2.0631	Sterimol/B2: 2.87228	Sterimol/B3: 4.43112
Sterimol/B4: 8.12758	Sterimol/L: 16.8761

Surface and Volume Properties
Accessible surface: 584.029	Positive charged surface: 377.646	Negative charged surface: 203.224	Volume: 332.625
Hydrophobic surface: 530.984	Hydrophilic surface: 53.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02142356
MAYBRIDGE-ZINC00153292