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MMsINC code: MMs01059141

Type: Ionized
Formula: C₂₂H₂₅FN₅O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CCNC(=O)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C22H24FN5O/c23-18-8-4-5-9-21(18)28-14-12-27(13-15-28)11-10-24-22(29)20-16-19(25-26-20)17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,24,29)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.213 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -4.55422	SlogP: 1.3507	Reactive groups: 0

Topological Properties
Globularity: 0.0227869	Sterimol/B1: 2.90083	Sterimol/B2: 3.40842	Sterimol/B3: 4.29455
Sterimol/B4: 5.10862	Sterimol/L: 23.6359

Surface and Volume Properties
Accessible surface: 693.616	Positive charged surface: 453.029	Negative charged surface: 240.587	Volume: 387.875
Hydrophobic surface: 550.829	Hydrophilic surface: 142.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01059140
CHEMDIV-ZINC06901199