MMsINC Database Search


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MMsINC code: MMs01038248

Type: Neutral
Formula: C₁₉H₁₉FN₄O₂

SMILES:

Fc1cc(NC(=O)N2CCC(Nc3oc4c(n3)cccc4)CC2)ccc1

InChI:

InChI=1/C19H19FN4O2/c20-13-4-3-5-15(12-13)22-19(25)24-10-8-14(9-11-24)21-18-23-16-6-1-2-7-17(16)26-18/h1-7,12,14H,8-11H2,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6665 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -4.99211	SlogP: 4.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0415594	Sterimol/B1: 3.25362	Sterimol/B2: 3.65219	Sterimol/B3: 3.99332
Sterimol/B4: 4.39894	Sterimol/L: 20.5949

Surface and Volume Properties
Accessible surface: 618.016	Positive charged surface: 383.479	Negative charged surface: 234.537	Volume: 325.5
Hydrophobic surface: 519.911	Hydrophilic surface: 98.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.