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MMsINC code: MMs01022424

Type: Neutral
Formula: C₂₁H₂₅FN₄O₂

SMILES:

Fc1cc2N(CC(=O)NCCCN3CCCCC3)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C21H25FN4O2/c22-16-7-8-17-19(14-16)26(21(28)18-6-4-13-25(17)18)15-20(27)23-9-5-12-24-10-2-1-3-11-24/h4,6-8,13-14H,1-3,5,9-12,15H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3119 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -3.23875	SlogP: 2.5688	Reactive groups: 0

Topological Properties
Globularity: 0.038206	Sterimol/B1: 2.59161	Sterimol/B2: 3.02005	Sterimol/B3: 4.44441
Sterimol/B4: 8.1955	Sterimol/L: 19.763

Surface and Volume Properties
Accessible surface: 663.002	Positive charged surface: 428.733	Negative charged surface: 234.269	Volume: 368.125
Hydrophobic surface: 556.949	Hydrophilic surface: 106.053

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

MMs01022425
CHEMDIV-ZINC06782446