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MMsINC code: MMs01707428

Type: Ionized
Formula: C₂₃H₃₀FN₂O₂+

SMILES:

Fc1ccc(cc1)COc1ccccc1C(=O)NCC1([NH+](C)C)CCCCC1

InChI:

InChI=1/C23H29FN2O2/c1-26(2)23(14-6-3-7-15-23)17-25-22(27)20-8-4-5-9-21(20)28-16-18-10-12-19(24)13-11-18/h4-5,8-13H,3,6-7,14-17H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8631 kcal/mol

Physical Properties
Molecular Weight: 385.503 g/mol	logS: -4.98891	SlogP: 3.2483	Reactive groups: 0

Topological Properties
Globularity: 0.159403	Sterimol/B1: 2.5796	Sterimol/B2: 5.10996	Sterimol/B3: 5.23102
Sterimol/B4: 9.14267	Sterimol/L: 12.6903

Surface and Volume Properties
Accessible surface: 622.799	Positive charged surface: 450.24	Negative charged surface: 172.559	Volume: 393.375
Hydrophobic surface: 566.221	Hydrophilic surface: 56.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01707427
ENAMINE-ZINC06862410