MMsINC Database Search


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MMsINC code: MMs02610246

Type: Neutral
Formula: C₂₁H₂₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCCCC2)c1)C

InChI:

InChI=1/C21H21FN4/c1-15-24-20(12-21(25-15)26-9-3-2-4-10-26)18-11-17(13-23-14-18)16-5-7-19(22)8-6-16/h5-8,11-14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.288 kcal/mol

Physical Properties
Molecular Weight: 348.425 g/mol	logS: -5.13125	SlogP: 4.64342	Reactive groups: 0

Topological Properties
Globularity: 0.0155113	Sterimol/B1: 1.969	Sterimol/B2: 3.02617	Sterimol/B3: 3.17552
Sterimol/B4: 8.43102	Sterimol/L: 19.0677

Surface and Volume Properties
Accessible surface: 618.244	Positive charged surface: 400.931	Negative charged surface: 201.1	Volume: 340.375
Hydrophobic surface: 561.222	Hydrophilic surface: 57.022

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.