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MMsINC code: MMs01172055

Type: Neutral
Formula: C₂₄H₂₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C24H27FN4O/c1-18-5-11-21(12-6-18)29-23(17-22(27-29)19-7-9-20(25)10-8-19)24(30)26-13-16-28-14-3-2-4-15-28/h5-12,17H,2-4,13-16H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4795 kcal/mol

Physical Properties
Molecular Weight: 406.505 g/mol	logS: -5.65396	SlogP: 4.20252	Reactive groups: 0

Topological Properties
Globularity: 0.0340586	Sterimol/B1: 1.969	Sterimol/B2: 3.0876	Sterimol/B3: 3.60488
Sterimol/B4: 13.7767	Sterimol/L: 18.7406

Surface and Volume Properties
Accessible surface: 729.185	Positive charged surface: 474.133	Negative charged surface: 255.052	Volume: 400.5
Hydrophobic surface: 678.469	Hydrophilic surface: 50.716

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

MMs01172056
COMGENEX-ZINC04977151