MMsINC Database Search


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MMsINC code: MMs02497475

Type: Tautomer
Formula: C₁₁H₂₁N

SMILES:

N1CCC=CC1CCCCCC

InChI:

InChI=1/C11H21N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6,9,11-12H,2-5,7-8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.55602 kcal/mol

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -2.48392	SlogP: 2.8749	Reactive groups: 0

Topological Properties
Globularity: 0.043951	Sterimol/B1: 3.06091	Sterimol/B2: 3.07457	Sterimol/B3: 3.353
Sterimol/B4: 4.38585	Sterimol/L: 14.9439

Surface and Volume Properties
Accessible surface: 432.131	Positive charged surface: 346.009	Negative charged surface: 86.1227	Volume: 204.5
Hydrophobic surface: 363.549	Hydrophilic surface: 68.582

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:

MMs02497474
NCID-ZINC05782864