MMsINC Database Search


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MMsINC code: MMs01930934

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCc1ccccc1)CCn1c2c(nc1C)cccc2

InChI:

InChI=1/C18H19N3O/c1-14-20-16-9-5-6-10-17(16)21(14)12-11-18(22)19-13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.371 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.51327	SlogP: 3.58402	Reactive groups: 0

Topological Properties
Globularity: 0.0605011	Sterimol/B1: 2.20067	Sterimol/B2: 2.95096	Sterimol/B3: 4.36911
Sterimol/B4: 8.25175	Sterimol/L: 16.9377

Surface and Volume Properties
Accessible surface: 576.079	Positive charged surface: 346.395	Negative charged surface: 229.684	Volume: 299.125
Hydrophobic surface: 498.231	Hydrophilic surface: 77.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.