MMsINC Database Search


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MMsINC code: MMs01736966

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4839 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.59784	SlogP: 3.54067	Reactive groups: 0

Topological Properties
Globularity: 0.0684133	Sterimol/B1: 2.4078	Sterimol/B2: 3.33373	Sterimol/B3: 4.47706
Sterimol/B4: 6.71518	Sterimol/L: 17.3759

Surface and Volume Properties
Accessible surface: 583.371	Positive charged surface: 391.721	Negative charged surface: 187.313	Volume: 304.875
Hydrophobic surface: 468.148	Hydrophilic surface: 115.223

Pharmacophoric Properties
Hydrogen bond donors: 3	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.