MMsINC Database Search


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MMsINC code: MMs01193920

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(C(=O)c1occc1)Cc1cccnc1

InChI:

InChI=1/C22H19FN4O2/c23-19-7-5-17(6-8-19)14-26-11-10-25-21(26)16-27(15-18-3-1-9-24-13-18)22(28)20-4-2-12-29-20/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.033 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -3.84718	SlogP: 4.7003	Reactive groups: 0

Topological Properties
Globularity: 0.185617	Sterimol/B1: 3.45632	Sterimol/B2: 3.59025	Sterimol/B3: 6.26038
Sterimol/B4: 7.61859	Sterimol/L: 15.1904

Surface and Volume Properties
Accessible surface: 628.388	Positive charged surface: 382.701	Negative charged surface: 245.687	Volume: 364.5
Hydrophobic surface: 552.24	Hydrophilic surface: 76.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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.