MMsINC Database Search


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MMsINC code: MMs00818160

Type: Tautomer
Formula: C₁₅H₂₄N₂

SMILES:

N(C)(C)c1ccc(cc1)CN1CCCCC1C

InChI:

InChI=1/C15H24N2/c1-13-6-4-5-11-17(13)12-14-7-9-15(10-8-14)16(2)3/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5176 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -2.2651	SlogP: 3.3934	Reactive groups: 0

Topological Properties
Globularity: 0.0873961	Sterimol/B1: 1.969	Sterimol/B2: 3.35856	Sterimol/B3: 3.64072
Sterimol/B4: 6.64441	Sterimol/L: 14.2874

Surface and Volume Properties
Accessible surface: 489.645	Positive charged surface: 397.58	Negative charged surface: 92.0652	Volume: 261.75
Hydrophobic surface: 465.402	Hydrophilic surface: 24.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00818159
CHEMBRIDGE-ZINC04980837