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CHEMBRIDGE-ZINC04951595

MMsINC code: MMs00813895

Type: Ionized
Formula: C₂₃H₂₆FN₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4066 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.47 g/mol	logS: -4.6855	SlogP: 2.4242	Reactive groups: 1

Topological Properties
Globularity: 0.20551	Sterimol/B1: 2.69755	Sterimol/B2: 3.51253	Sterimol/B3: 8.08918
Sterimol/B4: 8.17562	Sterimol/L: 16.273

Surface and Volume Properties
Accessible surface: 670.713	Positive charged surface: 413.587	Negative charged surface: 257.126	Volume: 393
Hydrophobic surface: 514.59	Hydrophilic surface: 156.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00813890
CHEMBRIDGE-ZINC04951595