MMsINC Database Search


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MMsINC code: MMs02700431

Type: Neutral
Formula: C₁₈H₂₁FN₄

SMILES:

Fc1cc2c3ncnc(NCCC4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C18H21FN4/c19-13-6-7-15-14(10-13)16-17(23-15)18(22-11-21-16)20-9-8-12-4-2-1-3-5-12/h6-7,10-12,23H,1-5,8-9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6345 kcal/mol

Physical Properties
Molecular Weight: 312.392 g/mol	logS: -5.79886	SlogP: 4.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0235588	Sterimol/B1: 2.89168	Sterimol/B2: 2.89628	Sterimol/B3: 3.30691
Sterimol/B4: 6.93572	Sterimol/L: 18.8148

Surface and Volume Properties
Accessible surface: 575.051	Positive charged surface: 396.432	Negative charged surface: 172.808	Volume: 303
Hydrophobic surface: 471.111	Hydrophilic surface: 103.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.