MMsINC Database Search


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MMsINC code: MMs00317716

Type: Tautomer
Formula: C₁₂H₁₇N

SMILES:

NC(C)c1cc2CCCCc2cc1

InChI:

InChI=1/C12H17N/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-9H,2-5,13H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7501 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -3.25325	SlogP: 2.68054	Reactive groups: 0

Topological Properties
Globularity: 0.0976035	Sterimol/B1: 2.13168	Sterimol/B2: 3.37049	Sterimol/B3: 4.48936
Sterimol/B4: 4.75182	Sterimol/L: 12.1034

Surface and Volume Properties
Accessible surface: 399.281	Positive charged surface: 295.6	Negative charged surface: 103.681	Volume: 196.875
Hydrophobic surface: 321.678	Hydrophilic surface: 77.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00317715
ASINEX-ZINC04206387