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CHEMBRIDGE-ZINC03865428

MMsINC code: MMs00755086

Type: Ionized
Formula: C₂₃H₃₆FN₂O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)COC1C(C2CC1(CC2)C)(C)C

InChI:

InChI=1/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-18(27)15-25-10-12-26(13-11-25)20-7-5-4-6-19(20)24/h4-7,17-18,21,27H,8-16H2,1-3H3/p+1/t17-,18+,21+,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.772 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.551 g/mol	logS: -3.74589	SlogP: 2.1229	Reactive groups: 0

Topological Properties
Globularity: 0.0495162	Sterimol/B1: 2.2083	Sterimol/B2: 3.06846	Sterimol/B3: 5.34583
Sterimol/B4: 6.28431	Sterimol/L: 20.7947

Surface and Volume Properties
Accessible surface: 676.774	Positive charged surface: 512.037	Negative charged surface: 164.736	Volume: 407.25
Hydrophobic surface: 587.932	Hydrophilic surface: 88.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00755085
CHEMBRIDGE-ZINC03865428