MMsINC Database Search


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MMsINC code: MMs00821599

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

O(C)c1ccc(cc1)CC[NH2+]C1CCCCCC1

InChI:

InChI=1/C16H25NO/c1-18-16-10-8-14(9-11-16)12-13-17-15-6-4-2-3-5-7-15/h8-11,15,17H,2-7,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1818 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -3.1992	SlogP: 2.52387	Reactive groups: 0

Topological Properties
Globularity: 0.0605426	Sterimol/B1: 2.92421	Sterimol/B2: 3.1468	Sterimol/B3: 3.84512
Sterimol/B4: 5.30237	Sterimol/L: 17.293

Surface and Volume Properties
Accessible surface: 536.703	Positive charged surface: 427.761	Negative charged surface: 108.942	Volume: 280.875
Hydrophobic surface: 503.094	Hydrophilic surface: 33.609

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:

MMs00821598
CHEMBRIDGE-ZINC04989402