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MMsINC code: MMs00956473

Type: Ionized
Formula: C₂₁H₂₈FN₄O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)Nc1ccccc1C

InChI:

InChI=1/C21H27FN4O/c1-17-7-2-4-9-19(17)24-21(27)23-11-6-12-25-13-15-26(16-14-25)20-10-5-3-8-18(20)22/h2-5,7-10H,6,11-16H2,1H3,(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4323 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -3.8295	SlogP: 2.05082	Reactive groups: 0

Topological Properties
Globularity: 0.0284301	Sterimol/B1: 2.78556	Sterimol/B2: 3.78397	Sterimol/B3: 4.34173
Sterimol/B4: 6.41597	Sterimol/L: 20.7701

Surface and Volume Properties
Accessible surface: 683.94	Positive charged surface: 479.211	Negative charged surface: 204.73	Volume: 376.375
Hydrophobic surface: 595.232	Hydrophilic surface: 88.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00956472
CHEMDIV-ZINC04792194