MMsINC Database Search


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MMsINC code: MMs00312413

Type: Neutral
Formula: C₁₉H₂₇FN₆O₃

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(CCCO)CC(=O)NCCC(C)C

InChI:

InChI=1/C19H27FN6O3/c1-14(2)8-9-21-17(28)12-25(10-3-11-27)18(29)13-26-23-19(22-24-26)15-4-6-16(20)7-5-15/h4-7,14,27H,3,8-13H2,1-2H3,(H,21,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2873 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -4.00791	SlogP: 1.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0477329	Sterimol/B1: 3.10908	Sterimol/B2: 3.26385	Sterimol/B3: 3.9236
Sterimol/B4: 12.6086	Sterimol/L: 18.9309

Surface and Volume Properties
Accessible surface: 737.261	Positive charged surface: 469.412	Negative charged surface: 267.849	Volume: 386.5
Hydrophobic surface: 508.598	Hydrophilic surface: 228.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.