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MMsINC code: MMs00534297

Type: Ionized
Formula: C₂₁H₂₉FN₃O₂+

SMILES:

Fc1ccc(cc1)CN1C(=O)C(N2CC[NH+](CC2)C2CCCCC2)CC1=O

InChI:

InChI=1/C21H28FN3O2/c22-17-8-6-16(7-9-17)15-25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)18-4-2-1-3-5-18/h6-9,18-19H,1-5,10-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6865 kcal/mol

Physical Properties
Molecular Weight: 374.48 g/mol	logS: -3.52944	SlogP: 1.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0996947	Sterimol/B1: 2.67798	Sterimol/B2: 4.70615	Sterimol/B3: 5.20619
Sterimol/B4: 6.99393	Sterimol/L: 15.7257

Surface and Volume Properties
Accessible surface: 625.671	Positive charged surface: 447.961	Negative charged surface: 177.71	Volume: 369.375
Hydrophobic surface: 537.206	Hydrophilic surface: 88.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00534296
CHEMBLOCK-ZINC02884538