MMsINC Database Search


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MMsINC code: MMs01535923

Type: Tautomer
Formula: C₁₀H₂₀N+

SMILES:

[NH3+]C1CC2C(CC1)CCCC2

InChI:

InChI=1/C10H19N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7,11H2/p+1/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1551 kcal/mol

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -2.68749	SlogP: 1.5872	Reactive groups: 0

Topological Properties
Globularity: 0.117546	Sterimol/B1: 2.5804	Sterimol/B2: 3.26918	Sterimol/B3: 3.85972
Sterimol/B4: 4.40788	Sterimol/L: 11.0475

Surface and Volume Properties
Accessible surface: 364.624	Positive charged surface: 327.84	Negative charged surface: 36.7835	Volume: 177.875
Hydrophobic surface: 297.586	Hydrophilic surface: 67.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01535922
ENAMINE-ZINC04218863