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MMsINC code: MMs01022446

Type: Neutral
Formula: C₂₁H₂₆FN₅O₂

SMILES:

Fc1cc2N(CC(=O)NCCN3CCN(CC3)CC)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C21H26FN5O2/c1-2-24-10-12-25(13-11-24)9-7-23-20(28)15-27-19-14-16(22)5-6-17(19)26-8-3-4-18(26)21(27)29/h3-6,8,14H,2,7,9-13,15H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5742 kcal/mol

Physical Properties
Molecular Weight: 399.47 g/mol	logS: -2.65677	SlogP: 1.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0641643	Sterimol/B1: 2.96314	Sterimol/B2: 3.87872	Sterimol/B3: 5.10164
Sterimol/B4: 6.56881	Sterimol/L: 19.5876

Surface and Volume Properties
Accessible surface: 682.22	Positive charged surface: 453.381	Negative charged surface: 228.84	Volume: 379.625
Hydrophobic surface: 550.17	Hydrophilic surface: 132.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01022447
CHEMDIV-ZINC06782463