MMsINC Database Search


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MMsINC code: MMs02976938

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(CC)C)c1cc2CCCc2cc1

InChI:

InChI=1/C16H25NO2/c1-3-12(2)17-10-15(18)11-19-16-8-7-13-5-4-6-14(13)9-16/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3/p+1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4713 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -3.19248	SlogP: 1.27684	Reactive groups: 0

Topological Properties
Globularity: 0.034192	Sterimol/B1: 2.19487	Sterimol/B2: 2.5038	Sterimol/B3: 4.20792
Sterimol/B4: 5.86089	Sterimol/L: 17.8389

Surface and Volume Properties
Accessible surface: 563.77	Positive charged surface: 426.525	Negative charged surface: 137.245	Volume: 290.25
Hydrophobic surface: 476.379	Hydrophilic surface: 87.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02976937
PUBCHEM-ZINC02994499