MMsINC Database Search


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MMsINC code: MMs00116049

Type: Neutral
Formula: C₂₀H₂₁FN₄

SMILES:

Fc1cnc(nc1Nc1cc(ccc1C)C)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H21FN4/c1-12-5-7-14(3)17(9-12)23-19-16(21)11-22-20(25-19)24-18-10-13(2)6-8-15(18)4/h5-11H,1-4H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0968 kcal/mol

Physical Properties
Molecular Weight: 336.414 g/mol	logS: -6.00514	SlogP: 5.33658	Reactive groups: 0

Topological Properties
Globularity: 0.0289762	Sterimol/B1: 2.23173	Sterimol/B2: 2.66208	Sterimol/B3: 3.16657
Sterimol/B4: 8.66706	Sterimol/L: 16.0172

Surface and Volume Properties
Accessible surface: 595.973	Positive charged surface: 375.298	Negative charged surface: 220.675	Volume: 334
Hydrophobic surface: 558.113	Hydrophilic surface: 37.86

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.