MMsINC Database Search


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MMsINC code: MMs01637121

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1ccccc1NC(=O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H19FN4O/c18-14-5-1-2-6-15(14)20-17(23)13-21-9-11-22(12-10-21)16-7-3-4-8-19-16/h1-8H,9-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.745 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -2.70355	SlogP: 1.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0509854	Sterimol/B1: 2.27186	Sterimol/B2: 2.28781	Sterimol/B3: 4.48976
Sterimol/B4: 6.2115	Sterimol/L: 17.9785

Surface and Volume Properties
Accessible surface: 562.063	Positive charged surface: 391.794	Negative charged surface: 170.27	Volume: 298.625
Hydrophobic surface: 506.033	Hydrophilic surface: 56.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01637122
ENAMINE-ZINC05731318