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MMsINC code: MMs01042005

Type: Ionized
Formula: C₂₁H₂₇FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CC[NH+](CC1)C1CCCC1

InChI:

InChI=1/C21H26FN3O/c1-15-19(14-20(23-15)16-6-8-17(22)9-7-16)21(26)25-12-10-24(11-13-25)18-4-2-3-5-18/h6-9,14,18,23H,2-5,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8465 kcal/mol

Physical Properties
Molecular Weight: 356.465 g/mol	logS: -3.85005	SlogP: 2.41252	Reactive groups: 0

Topological Properties
Globularity: 0.111405	Sterimol/B1: 2.41034	Sterimol/B2: 2.51414	Sterimol/B3: 6.04166
Sterimol/B4: 7.9811	Sterimol/L: 17.6603

Surface and Volume Properties
Accessible surface: 634.719	Positive charged surface: 440.278	Negative charged surface: 194.441	Volume: 359
Hydrophobic surface: 563.7	Hydrophilic surface: 71.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01042004
CHEMDIV-ZINC06818494