MMsINC Database Search


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MMsINC code: MMs00738674

Type: Ionized
Formula: C₁₆H₂₈NO+

SMILES:

O(CCC[NH2+]CCCC)c1ccccc1C(C)C

InChI:

InChI=1/C16H27NO/c1-4-5-11-17-12-8-13-18-16-10-7-6-9-15(16)14(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7097 kcal/mol

Physical Properties
Molecular Weight: 250.406 g/mol	logS: -3.61469	SlogP: 2.9424	Reactive groups: 0

Topological Properties
Globularity: 0.0307799	Sterimol/B1: 3.64717	Sterimol/B2: 3.65114	Sterimol/B3: 3.84866
Sterimol/B4: 6.2121	Sterimol/L: 18.5032

Surface and Volume Properties
Accessible surface: 589.195	Positive charged surface: 453.949	Negative charged surface: 135.246	Volume: 296.625
Hydrophobic surface: 494.262	Hydrophilic surface: 94.933

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

search links for this molecule:

Parent related molecule:

MMs00738673
CHEMBRIDGE-ZINC02900003