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APOLLO-ZINC01691307

MMsINC code: MMs00049820

Type: Tautomer
Formula: C₁₀H₁₄N₂

SMILES:

N1CCNc2cc(C)c(cc12)C

InChI:

InChI=1/C10H14N2/c1-7-5-9-10(6-8(7)2)12-4-3-11-9/h5-6,11-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9554 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -2.07448	SlogP: 2.14084	Reactive groups: 0

Topological Properties
Globularity: 0.0428229	Sterimol/B1: 2.51127	Sterimol/B2: 2.88551	Sterimol/B3: 2.94681
Sterimol/B4: 5.39402	Sterimol/L: 10.749

Surface and Volume Properties
Accessible surface: 374.605	Positive charged surface: 285.766	Negative charged surface: 88.8391	Volume: 173.875
Hydrophobic surface: 301.522	Hydrophilic surface: 73.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00049819
APOLLO-ZINC01691307