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MMsINC code: MMs00739457

Type: Ionized
Formula: C₁₆H₂₈NO+

SMILES:

O(CCCCC[NH2+]CCCC)c1ccc(cc1)C

InChI:

InChI=1/C16H27NO/c1-3-4-12-17-13-6-5-7-14-18-16-10-8-15(2)9-11-16/h8-11,17H,3-7,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3897 kcal/mol

Physical Properties
Molecular Weight: 250.406 g/mol	logS: -3.30124	SlogP: 2.90762	Reactive groups: 0

Topological Properties
Globularity: 0.011144	Sterimol/B1: 2.38267	Sterimol/B2: 2.5186	Sterimol/B3: 3.69171
Sterimol/B4: 4.02195	Sterimol/L: 22.2684

Surface and Volume Properties
Accessible surface: 603.734	Positive charged surface: 461.639	Negative charged surface: 142.095	Volume: 291.375
Hydrophobic surface: 543.117	Hydrophilic surface: 60.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00739456
CHEMBRIDGE-ZINC02902530