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MMsINC code: MMs00982866

Type: Ionized
Formula: C₂₁H₂₇FN₃O₂+

SMILES:

Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)N1CCCC1

InChI:

InChI=1/C21H26FN3O2/c1-15-19(23-20(27-15)17-6-2-3-7-18(17)22)14-24-12-8-16(9-13-24)21(26)25-10-4-5-11-25/h2-3,6-7,16H,4-5,8-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1195 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -4.42124	SlogP: 2.47282	Reactive groups: 0

Topological Properties
Globularity: 0.0648391	Sterimol/B1: 2.13868	Sterimol/B2: 2.83763	Sterimol/B3: 4.79381
Sterimol/B4: 9.02365	Sterimol/L: 17.9853

Surface and Volume Properties
Accessible surface: 661.362	Positive charged surface: 474.684	Negative charged surface: 186.679	Volume: 367.5
Hydrophobic surface: 596.606	Hydrophilic surface: 64.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00982865
CHEMDIV-ZINC05043780