MMsINC Database Search


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MMsINC code: MMs03951087

Type: Neutral
Formula: C₁₁H₂₁N

SMILES:

N1CCCCC12CC(C)C(C2)C

InChI:

InChI=1/C11H21N/c1-9-7-11(8-10(9)2)5-3-4-6-12-11/h9-10,12H,3-8H2,1-2H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4042 kcal/mol

Physical Properties
Molecular Weight: 167.296 g/mol	logS: -2.09799	SlogP: 2.5647	Reactive groups: 0

Topological Properties
Globularity: 0.22346	Sterimol/B1: 2.32605	Sterimol/B2: 3.54937	Sterimol/B3: 3.55054
Sterimol/B4: 5.58095	Sterimol/L: 11.1897

Surface and Volume Properties
Accessible surface: 382.136	Positive charged surface: 302.999	Negative charged surface: 79.1372	Volume: 195.75
Hydrophobic surface: 319.165	Hydrophilic surface: 62.971

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

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Ions/Tautomers related molecules

MMs03951088
VITASM-ZINC02522289