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CHEMDIV-ZINC06782452

MMsINC code: MMs01022432

Type: Neutral
Formula: C₂₂H₂₇FN₄O₂

SMILES:

Fc1cc2N(CC(=O)NCCCN3CCCCCC3)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7956 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.482 g/mol	logS: -3.44052	SlogP: 2.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0439451	Sterimol/B1: 3.00315	Sterimol/B2: 3.06442	Sterimol/B3: 4.55645
Sterimol/B4: 8.08721	Sterimol/L: 20.096

Surface and Volume Properties
Accessible surface: 678.453	Positive charged surface: 437.848	Negative charged surface: 240.605	Volume: 382.25
Hydrophobic surface: 574.384	Hydrophilic surface: 104.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01022433
CHEMDIV-ZINC06782452