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ENAMINE-ZINC05262115

MMsINC code: MMs01603447

Type: Ionized
Formula: C₂₀H₂₂FN₄O₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C20H21FN4O2/c21-15-7-5-14(6-8-15)18(25-9-11-27-12-10-25)13-22-20(26)19-16-3-1-2-4-17(16)23-24-19/h1-8,18H,9-13H2,(H,22,26)(H,23,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4048 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -4.19451	SlogP: 1.1837	Reactive groups: 0

Topological Properties
Globularity: 0.112009	Sterimol/B1: 2.41888	Sterimol/B2: 3.28803	Sterimol/B3: 5.27761
Sterimol/B4: 8.49935	Sterimol/L: 16.4555

Surface and Volume Properties
Accessible surface: 618.697	Positive charged surface: 405.511	Negative charged surface: 207.854	Volume: 349.75
Hydrophobic surface: 503.003	Hydrophilic surface: 115.694

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01603446
ENAMINE-ZINC05262115