MMsINC Database Search


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MMsINC code: MMs01865179

Type: Neutral
Formula: C₂₁H₂₀FN₅O

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3OC

InChI:

InChI=1/C21H20FN5O/c1-28-17-8-4-6-15-18(17)19-20(25-15)21(24-13-23-19)27-11-9-26(10-12-27)16-7-3-2-5-14(16)22/h2-8,13,25H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.117 kcal/mol

Physical Properties
Molecular Weight: 377.423 g/mol	logS: -4.84774	SlogP: 3.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0333234	Sterimol/B1: 3.60358	Sterimol/B2: 3.62579	Sterimol/B3: 4.93407
Sterimol/B4: 5.79916	Sterimol/L: 19.1969

Surface and Volume Properties
Accessible surface: 627.341	Positive charged surface: 434.524	Negative charged surface: 186.73	Volume: 349.75
Hydrophobic surface: 527.263	Hydrophilic surface: 100.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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.