MMsINC Database Search


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MMsINC code: MMs02386877

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

OCCNCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C17H19N3O/c21-12-11-18-9-10-19-17-13-5-1-3-7-15(13)20-16-8-4-2-6-14(16)17/h1-8,18,21H,9-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.931 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.18096	SlogP: 2.3818	Reactive groups: 0

Topological Properties
Globularity: 0.0634809	Sterimol/B1: 2.43628	Sterimol/B2: 2.97294	Sterimol/B3: 3.82191
Sterimol/B4: 9.63147	Sterimol/L: 14.685

Surface and Volume Properties
Accessible surface: 537.923	Positive charged surface: 369.06	Negative charged surface: 161.713	Volume: 285.125
Hydrophobic surface: 424.975	Hydrophilic surface: 112.948

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02386878
NCID-ZINC04428560