MMsINC Database Search


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MMsINC code: MMs01058404

Type: Neutral
Formula: C₁₉H₂₁FN₆

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C19H21FN6/c20-14-5-1-2-6-15(14)24-9-11-25(12-10-24)18-17-19(22-13-21-18)26-8-4-3-7-16(26)23-17/h1-2,5-6,13H,3-4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.887 kcal/mol

Physical Properties
Molecular Weight: 352.417 g/mol	logS: -4.18942	SlogP: 2.89467	Reactive groups: 0

Topological Properties
Globularity: 0.0444822	Sterimol/B1: 2.38927	Sterimol/B2: 2.95188	Sterimol/B3: 4.94233
Sterimol/B4: 7.4164	Sterimol/L: 18.1414

Surface and Volume Properties
Accessible surface: 596.138	Positive charged surface: 455.338	Negative charged surface: 140.8	Volume: 327.375
Hydrophobic surface: 504.924	Hydrophilic surface: 91.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.