MMsINC Database Search


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MMsINC code: MMs00078020

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)c1ccncc1

InChI:

InChI=1/C17H19N3O/c21-17(14-8-10-18-11-9-14)19-15-4-6-16(7-5-15)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.916 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.77829	SlogP: 3.3242	Reactive groups: 0

Topological Properties
Globularity: 0.0294731	Sterimol/B1: 2.68721	Sterimol/B2: 3.11181	Sterimol/B3: 3.28038
Sterimol/B4: 4.85482	Sterimol/L: 17.6764

Surface and Volume Properties
Accessible surface: 529.992	Positive charged surface: 378.813	Negative charged surface: 151.179	Volume: 279.75
Hydrophobic surface: 465.904	Hydrophilic surface: 64.088

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.