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MMsINC code: MMs01688575

Type: Ionized
Formula: C₂₀H₂₆FN₄O+

SMILES:

Fc1ccc(cc1)CCNC(=O)C([NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C20H25FN4O/c1-16(20(26)23-11-9-17-5-7-18(21)8-6-17)24-12-14-25(15-13-24)19-4-2-3-10-22-19/h2-8,10,16H,9,11-15H2,1H3,(H,23,26)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7139 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -3.01188	SlogP: 0.67297	Reactive groups: 0

Topological Properties
Globularity: 0.0618072	Sterimol/B1: 2.29612	Sterimol/B2: 2.53194	Sterimol/B3: 5.4555
Sterimol/B4: 6.26306	Sterimol/L: 20.4388

Surface and Volume Properties
Accessible surface: 645.998	Positive charged surface: 454.536	Negative charged surface: 191.461	Volume: 360.375
Hydrophobic surface: 554.987	Hydrophilic surface: 91.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01688574
ENAMINE-ZINC06638946