MMsINC Database Search


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MMsINC code: MMs03117547

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

Fc1ccccc1NC(=O)CCN(C(=O)c1nccnc1)CCCC

InChI:

InChI=1/C18H21FN4O2/c1-2-3-11-23(18(25)16-13-20-9-10-21-16)12-8-17(24)22-15-7-5-4-6-14(15)19/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.173 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -2.27919	SlogP: 2.8868	Reactive groups: 0

Topological Properties
Globularity: 0.0636334	Sterimol/B1: 2.17549	Sterimol/B2: 2.54844	Sterimol/B3: 4.17689
Sterimol/B4: 9.25422	Sterimol/L: 16.8295

Surface and Volume Properties
Accessible surface: 607.717	Positive charged surface: 421.273	Negative charged surface: 186.444	Volume: 328.875
Hydrophobic surface: 500.194	Hydrophilic surface: 107.523

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: no related molecules available.