MMsINC Database Search


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MMsINC code: MMs00306399

Type: Tautomer
Formula: C₁₁H₁₉N

SMILES:

N1CCCCC1(\C=C\C)CC=C

InChI:

InChI=1/C11H19N/c1-3-7-11(8-4-2)9-5-6-10-12-11/h3-4,8,12H,1,5-7,9-10H2,2H3/b8-4+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.306 kcal/mol

Physical Properties
Molecular Weight: 165.28 g/mol	logS: -1.62986	SlogP: 2.6509	Reactive groups: 0

Topological Properties
Globularity: 0.346392	Sterimol/B1: 2.09063	Sterimol/B2: 3.56748	Sterimol/B3: 4.20314
Sterimol/B4: 7.19038	Sterimol/L: 10.5487

Surface and Volume Properties
Accessible surface: 391.819	Positive charged surface: 290.895	Negative charged surface: 100.924	Volume: 196.25
Hydrophobic surface: 330.482	Hydrophilic surface: 61.337

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:

MMs00306398
ASINEX-ZINC04127162