MMsINC Database Search


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MMsINC code: MMs03305046

Type: Ionized
Formula: C₁₃H₂₈N+

SMILES:

[NH2+](C(CC1CCCCC1)C)CCCC

InChI:

InChI=1/C13H27N/c1-3-4-10-14-12(2)11-13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.72459 kcal/mol

Physical Properties
Molecular Weight: 198.374 g/mol	logS: -3.70754	SlogP: 2.7088	Reactive groups: 0

Topological Properties
Globularity: 0.0969994	Sterimol/B1: 2.43848	Sterimol/B2: 3.12708	Sterimol/B3: 4.01271
Sterimol/B4: 7.14415	Sterimol/L: 14.3177

Surface and Volume Properties
Accessible surface: 490.222	Positive charged surface: 409.077	Negative charged surface: 81.1446	Volume: 246.375
Hydrophobic surface: 434.924	Hydrophilic surface: 55.298

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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Parent related molecule:

MMs03305045
PUBCHEM-ZINC05552428