MMsINC Database Search


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MMsINC code: MMs00319438

Type: Neutral
Formula: C₁₉H₂₇FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1CN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C19H27FN6/c20-17-8-6-16(7-9-17)14-26-19(21-22-23-26)15-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h6-9,18H,1-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5873 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -2.51349	SlogP: 2.8436	Reactive groups: 0

Topological Properties
Globularity: 0.0793601	Sterimol/B1: 3.14321	Sterimol/B2: 4.47895	Sterimol/B3: 4.82775
Sterimol/B4: 5.1247	Sterimol/L: 18.4445

Surface and Volume Properties
Accessible surface: 611.37	Positive charged surface: 403.971	Negative charged surface: 173.225	Volume: 350.625
Hydrophobic surface: 558.411	Hydrophilic surface: 52.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00319439
ASINEX-ZINC04230412