MMsINC Database Search


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MMsINC code: MMs01791542

Type: Neutral
Formula: C₁₂H₂₆N+

SMILES:

[NH2+](C(CCC=C(C)C)C)CC(C)C

InChI:

InChI=1/C12H25N/c1-10(2)7-6-8-12(5)13-9-11(3)4/h7,11-13H,6,8-9H2,1-5H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6033 kcal/mol

Physical Properties
Molecular Weight: 184.347 g/mol	logS: -2.25867	SlogP: 2.3407	Reactive groups: 0

Topological Properties
Globularity: 0.0795277	Sterimol/B1: 3.11467	Sterimol/B2: 3.62549	Sterimol/B3: 3.77747
Sterimol/B4: 5.35134	Sterimol/L: 14.8241

Surface and Volume Properties
Accessible surface: 483.426	Positive charged surface: 365.66	Negative charged surface: 117.766	Volume: 237.375
Hydrophobic surface: 400.252	Hydrophilic surface: 83.174

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

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Ions/Tautomers related molecules

MMs01791543
IBS-ZINC02126393