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CHEMBRIDGE-ZINC04905960

MMsINC code: MMs00810352

Type: Ionized
Formula: C₂₆H₂₈FN₂O₂+

SMILES:

Fc1ccc(OC(C(=O)N2CC[NH+](CC2)C(c2ccccc2)c2ccccc2)C)cc1

InChI:

InChI=1/C26H27FN2O2/c1-20(31-24-14-12-23(27)13-15-24)26(30)29-18-16-28(17-19-29)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.727 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.52 g/mol	logS: -5.68217	SlogP: 3.2052	Reactive groups: 0

Topological Properties
Globularity: 0.11991	Sterimol/B1: 2.10259	Sterimol/B2: 4.14149	Sterimol/B3: 7.0094
Sterimol/B4: 7.29777	Sterimol/L: 18.2666

Surface and Volume Properties
Accessible surface: 724.103	Positive charged surface: 437.555	Negative charged surface: 286.548	Volume: 424.5
Hydrophobic surface: 662.167	Hydrophilic surface: 61.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00810351
CHEMBRIDGE-ZINC04905960