MMsINC Database Search


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MMsINC code: MMs01041990

Type: Neutral
Formula: C₂₀H₂₀FN₅O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H20FN5O/c1-14-17(13-18(24-14)15-3-5-16(21)6-4-15)19(27)25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,13,24H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.986 kcal/mol

Physical Properties
Molecular Weight: 365.412 g/mol	logS: -4.24698	SlogP: 2.88162	Reactive groups: 0

Topological Properties
Globularity: 0.0949613	Sterimol/B1: 2.37707	Sterimol/B2: 2.56804	Sterimol/B3: 5.67024
Sterimol/B4: 8.32165	Sterimol/L: 17.7411

Surface and Volume Properties
Accessible surface: 625.174	Positive charged surface: 416.523	Negative charged surface: 208.652	Volume: 343.625
Hydrophobic surface: 536.355	Hydrophilic surface: 88.819

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.