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APOLLO-ZINC02572160

MMsINC code: MMs00054719

Type: Tautomer
Formula: C₁₂H₁₉N

SMILES:

NCCc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8-9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8247 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -3.13085	SlogP: 2.48527	Reactive groups: 0

Topological Properties
Globularity: 0.0975511	Sterimol/B1: 2.42378	Sterimol/B2: 2.84796	Sterimol/B3: 4.42343
Sterimol/B4: 4.77905	Sterimol/L: 13.1368

Surface and Volume Properties
Accessible surface: 420.916	Positive charged surface: 297.321	Negative charged surface: 123.595	Volume: 208.375
Hydrophobic surface: 300.075	Hydrophilic surface: 120.841

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

search links for this molecule:

Parent related molecule:

MMs00054718
APOLLO-ZINC02572160