MMsINC Database Search


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MMsINC code: MMs02324344

Type: Tautomer
Formula: C₁₁H₁₅N

SMILES:

N(C)(C)C1CC1c1ccccc1

InChI:

InChI=1/C11H15N/c1-12(2)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1024 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.54297	SlogP: 2.1041	Reactive groups: 0

Topological Properties
Globularity: 0.311269	Sterimol/B1: 2.57176	Sterimol/B2: 2.96613	Sterimol/B3: 4.23453
Sterimol/B4: 5.17149	Sterimol/L: 10.728

Surface and Volume Properties
Accessible surface: 380.841	Positive charged surface: 281.79	Negative charged surface: 99.0514	Volume: 186.375
Hydrophobic surface: 365.269	Hydrophilic surface: 15.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02324343
NCID-ZINC01692743