MMsINC Database Search


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MMsINC code: MMs00885405

Type: Neutral
Formula: C₂₁H₁₉FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3NCCC)-c2ccccc2)cc1

InChI:

InChI=1/C21H19FN4/c1-2-12-23-20-19-18(15-6-4-3-5-7-15)13-26(21(19)25-14-24-20)17-10-8-16(22)9-11-17/h3-11,13-14H,2,12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4939 kcal/mol

Physical Properties
Molecular Weight: 346.409 g/mol	logS: -6.89063	SlogP: 5.0485	Reactive groups: 0

Topological Properties
Globularity: 0.0493233	Sterimol/B1: 3.19012	Sterimol/B2: 3.20311	Sterimol/B3: 3.69754
Sterimol/B4: 8.22835	Sterimol/L: 17.6037

Surface and Volume Properties
Accessible surface: 602.259	Positive charged surface: 374.334	Negative charged surface: 222.64	Volume: 340.125
Hydrophobic surface: 511.201	Hydrophilic surface: 91.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.