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MMsINC code: MMs01168031

Type: Neutral
Formula: C₂₃H₂₅FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCN2CCCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C23H25FN4O/c24-19-9-11-20(12-10-19)28-22(17-21(26-28)18-7-3-1-4-8-18)23(29)25-13-16-27-14-5-2-6-15-27/h1,3-4,7-12,17H,2,5-6,13-16H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0969 kcal/mol

Physical Properties
Molecular Weight: 392.478 g/mol	logS: -5.18004	SlogP: 3.8941	Reactive groups: 0

Topological Properties
Globularity: 0.0257393	Sterimol/B1: 2.81205	Sterimol/B2: 2.92882	Sterimol/B3: 3.48005
Sterimol/B4: 12.133	Sterimol/L: 19.0879

Surface and Volume Properties
Accessible surface: 698.475	Positive charged surface: 445.484	Negative charged surface: 252.992	Volume: 384
Hydrophobic surface: 645.763	Hydrophilic surface: 52.712

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

MMs01168032
COMGENEX-ZINC04915605