MMsINC Database Search


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MMsINC code: MMs01865312

Type: Neutral
Formula: C₂₁H₂₀FN₅O

SMILES:

Fc1ccc(N2CCN(CC2)c2ncnc3c4c([nH]c23)cccc4OC)cc1

InChI:

InChI=1/C21H20FN5O/c1-28-17-4-2-3-16-18(17)19-20(25-16)21(24-13-23-19)27-11-9-26(10-12-27)15-7-5-14(22)6-8-15/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)=187.105 kcal/mol

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

Topological Properties
Globularity: 0.0264967	Sterimol/B1: 2.96669	Sterimol/B2: 3.43975	Sterimol/B3: 4.95112
Sterimol/B4: 5.68546	Sterimol/L: 19.4673

Surface and Volume Properties
Accessible surface: 622.836	Positive charged surface: 427.817	Negative charged surface: 188.932	Volume: 349.5
Hydrophobic surface: 520.743	Hydrophilic surface: 102.093

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.