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MMsINC code: MMs01053158

Type: Ionized
Formula: C₂₃H₃₁FN₃O+

SMILES:

Fc1ccc(cc1)CN(C(=O)Nc1cc(ccc1C)C)C1CC[NH+](CC1)CC

InChI:

InChI=1/C23H30FN3O/c1-4-26-13-11-21(12-14-26)27(16-19-7-9-20(24)10-8-19)23(28)25-22-15-17(2)5-6-18(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4314 kcal/mol

Physical Properties
Molecular Weight: 384.519 g/mol	logS: -4.77256	SlogP: 3.81024	Reactive groups: 0

Topological Properties
Globularity: 0.110131	Sterimol/B1: 2.93372	Sterimol/B2: 4.03523	Sterimol/B3: 5.49252
Sterimol/B4: 10.4002	Sterimol/L: 16.1886

Surface and Volume Properties
Accessible surface: 680.572	Positive charged surface: 462.444	Negative charged surface: 218.128	Volume: 401
Hydrophobic surface: 614.754	Hydrophilic surface: 65.818

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:

MMs01053157
CHEMDIV-ZINC06877673