MMsINC Database Search


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MMsINC code: MMs00422814

Type: Neutral
Formula: C₁₆H₁₉FN₄O

SMILES:

Fc1ccc(cc1)C(n1nnc(c1)C(=O)NC1CCCC1)C

InChI:

InChI=1/C16H19FN4O/c1-11(12-6-8-13(17)9-7-12)21-10-15(19-20-21)16(22)18-14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H,18,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0975 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -2.88025	SlogP: 2.7944	Reactive groups: 0

Topological Properties
Globularity: 0.0645636	Sterimol/B1: 2.35892	Sterimol/B2: 2.87918	Sterimol/B3: 4.40296
Sterimol/B4: 7.00313	Sterimol/L: 16.4117

Surface and Volume Properties
Accessible surface: 559.3	Positive charged surface: 330.774	Negative charged surface: 228.526	Volume: 288.25
Hydrophobic surface: 444.768	Hydrophilic surface: 114.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.