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CHEMDIV-ZINC01662294

MMsINC code: MMs00867453

Type: Tautomer
Formula: C₁₂H₂₆N+

SMILES:

[NH2+](CC1CCCCC1)CCCCC

InChI:

InChI=1/C12H25N/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h12-13H,2-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.60912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.347 g/mol	logS: -3.06688	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0384582	Sterimol/B1: 2.92469	Sterimol/B2: 3.07788	Sterimol/B3: 3.83034
Sterimol/B4: 3.92276	Sterimol/L: 16.2443

Surface and Volume Properties
Accessible surface: 476.398	Positive charged surface: 410.938	Negative charged surface: 65.4599	Volume: 229.5
Hydrophobic surface: 427.55	Hydrophilic surface: 48.848

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

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:

MMs00867452
CHEMDIV-ZINC01662294