MMsINC Database Search


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MMsINC code: MMs00564354

Type: Neutral
Formula: C₁₈H₂₅FN₄O₃

SMILES:

Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)C(C)C)cc1N1CCCC1

InChI:

InChI=1/C18H25FN4O3/c1-13(2)18(24)22-9-7-21(8-10-22)16-12-15(20-5-3-4-6-20)14(19)11-17(16)23(25)26/h11-13H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.772 kcal/mol

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -3.50361	SlogP: 2.6387	Reactive groups: 0

Topological Properties
Globularity: 0.113094	Sterimol/B1: 3.51972	Sterimol/B2: 3.98368	Sterimol/B3: 4.2935
Sterimol/B4: 8.03336	Sterimol/L: 14.8413

Surface and Volume Properties
Accessible surface: 598.962	Positive charged surface: 405.243	Negative charged surface: 193.719	Volume: 339
Hydrophobic surface: 441.038	Hydrophilic surface: 157.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.