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MMsINC code: MMs01861299

Type: Neutral
Formula: C₂₁H₃₁FN₅+

SMILES:

Fc1cc2c3ncnc(NCCC[NH+](CCCC)CCCC)c3[nH]c2cc1

InChI:

InChI=1/C21H30FN5/c1-3-5-11-27(12-6-4-2)13-7-10-23-21-20-19(24-15-25-21)17-14-16(22)8-9-18(17)26-20/h8-9,14-15,26H,3-7,10-13H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5234 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -4.95949	SlogP: 3.5373	Reactive groups: 0

Topological Properties
Globularity: 0.0655539	Sterimol/B1: 2.45643	Sterimol/B2: 4.0753	Sterimol/B3: 4.50036
Sterimol/B4: 10.451	Sterimol/L: 19.4234

Surface and Volume Properties
Accessible surface: 726.782	Positive charged surface: 529.117	Negative charged surface: 192.355	Volume: 388.75
Hydrophobic surface: 566.399	Hydrophilic surface: 160.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01861300
IBS-ZINC02429592