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APOLLO-ZINC04272164

MMsINC code: MMs00057286

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

NCc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C12H18N2/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2544 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.73136	SlogP: 2.402	Reactive groups: 0

Topological Properties
Globularity: 0.0501069	Sterimol/B1: 2.38941	Sterimol/B2: 2.87686	Sterimol/B3: 3.1146
Sterimol/B4: 4.97404	Sterimol/L: 13.9252

Surface and Volume Properties
Accessible surface: 421.959	Positive charged surface: 324.028	Negative charged surface: 97.9306	Volume: 209.25
Hydrophobic surface: 336.22	Hydrophilic surface: 85.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00057285
APOLLO-ZINC04272164