MMsINC Database Search


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MMsINC code: MMs00540773

Type: Neutral
Formula: C₁₈H₂₅FN₄O₃

SMILES:

Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CC)cc1N1CCCCC1

InChI:

InChI=1/C18H25FN4O3/c1-2-18(24)22-10-8-21(9-11-22)16-13-15(20-6-4-3-5-7-20)14(19)12-17(16)23(25)26/h12-13H,2-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.048 kcal/mol

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -3.50361	SlogP: 2.7828	Reactive groups: 0

Topological Properties
Globularity: 0.108201	Sterimol/B1: 2.32384	Sterimol/B2: 3.40762	Sterimol/B3: 4.19331
Sterimol/B4: 9.88423	Sterimol/L: 15.0384

Surface and Volume Properties
Accessible surface: 602.805	Positive charged surface: 421.304	Negative charged surface: 181.501	Volume: 337.875
Hydrophobic surface: 466.14	Hydrophilic surface: 136.665

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.