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MMsINC code: MMs01041969

Type: Ionized
Formula: C₂₃H₂₅FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H24FN3O/c1-17-21(15-22(25-17)19-7-9-20(24)10-8-19)23(28)27-13-11-26(12-14-27)16-18-5-3-2-4-6-18/h2-10,15,25H,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1022 kcal/mol

Physical Properties
Molecular Weight: 378.471 g/mol	logS: -4.66203	SlogP: 2.93652	Reactive groups: 0

Topological Properties
Globularity: 0.0541833	Sterimol/B1: 2.06877	Sterimol/B2: 3.47219	Sterimol/B3: 3.88839
Sterimol/B4: 8.47183	Sterimol/L: 19.9177

Surface and Volume Properties
Accessible surface: 681.96	Positive charged surface: 430.385	Negative charged surface: 251.575	Volume: 382
Hydrophobic surface: 606.787	Hydrophilic surface: 75.173

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:

MMs01041968
CHEMDIV-ZINC06818462