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CHEMDIV-ZINC06782452

MMsINC code: MMs01022433

Type: Ionized
Formula: C₂₂H₂₈FN₄O₂+

SMILES:

Fc1cc2N(CC(=O)NCCC[NH+]3CCCCCC3)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C22H27FN4O2/c23-17-8-9-18-20(15-17)27(22(29)19-7-5-14-26(18)19)16-21(28)24-10-6-13-25-11-3-1-2-4-12-25/h5,7-9,14-15H,1-4,6,10-13,16H2,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1079 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -3.41613	SlogP: 1.5418	Reactive groups: 0

Topological Properties
Globularity: 0.0493888	Sterimol/B1: 2.46167	Sterimol/B2: 3.29913	Sterimol/B3: 4.22455
Sterimol/B4: 9.03454	Sterimol/L: 18.9483

Surface and Volume Properties
Accessible surface: 681.88	Positive charged surface: 453.975	Negative charged surface: 227.905	Volume: 388.875
Hydrophobic surface: 570.196	Hydrophilic surface: 111.684

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

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Parent related molecule:

MMs01022432
CHEMDIV-ZINC06782452