MMsINC Database Search


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MMsINC code: MMs00058536

Type: Tautomer
Formula: C₁₃H₁₉N

SMILES:

N1(CC(CCC1)C)Cc1ccccc1

InChI:

InChI=1/C13H19N/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3343 kcal/mol

Physical Properties
Molecular Weight: 189.302 g/mol	logS: -2.21225	SlogP: 3.1849	Reactive groups: 0

Topological Properties
Globularity: 0.108935	Sterimol/B1: 2.85981	Sterimol/B2: 3.13958	Sterimol/B3: 3.61041
Sterimol/B4: 5.176	Sterimol/L: 13.3141

Surface and Volume Properties
Accessible surface: 425.67	Positive charged surface: 308.766	Negative charged surface: 116.904	Volume: 215.875
Hydrophobic surface: 397.963	Hydrophilic surface: 27.707

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:

MMs00058535
APOLLO-ZINC04288726