MMsINC Database Search


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MMsINC code: MMs01817144

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O1CCN(CC1)c1nc2c(c3[nH]c4c(c13)cccc4)cccc2

InChI:

InChI=1/C19H17N3O/c1-3-7-15-13(5-1)17-18(20-15)14-6-2-4-8-16(14)21-19(17)22-9-11-23-12-10-22/h1-8,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.869 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.64015	SlogP: 3.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0920985	Sterimol/B1: 3.54882	Sterimol/B2: 3.57628	Sterimol/B3: 3.57879
Sterimol/B4: 8.34682	Sterimol/L: 12.7239

Surface and Volume Properties
Accessible surface: 526.438	Positive charged surface: 339.12	Negative charged surface: 172.523	Volume: 293.5
Hydrophobic surface: 477.472	Hydrophilic surface: 48.966

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.