MMsINC Database Search


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MMsINC code: MMs00323417

Type: Tautomer
Formula: C₁₃H₂₁N

SMILES:

N1C(CC=CC1CC(C)=C)CC(C)=C

InChI:

InChI=1/C13H21N/c1-10(2)8-12-6-5-7-13(14-12)9-11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7252 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -1.93806	SlogP: 3.2055	Reactive groups: 0

Topological Properties
Globularity: 0.204903	Sterimol/B1: 2.27388	Sterimol/B2: 2.97364	Sterimol/B3: 4.79
Sterimol/B4: 7.42971	Sterimol/L: 10.9525

Surface and Volume Properties
Accessible surface: 435.602	Positive charged surface: 299.272	Negative charged surface: 136.33	Volume: 227.5
Hydrophobic surface: 359.704	Hydrophilic surface: 75.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00323416
ASINEX-ZINC04298793