MMsINC Database Search


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MMsINC code: MMs03463327

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(C)c1cc2c(cc1OC)CCCCC2[NH2+]C(C)C

InChI:

InChI=1/C16H25NO2/c1-11(2)17-14-8-6-5-7-12-9-15(18-3)16(19-4)10-13(12)14/h9-11,14,17H,5-8H2,1-4H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4851 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -3.27225	SlogP: 2.53857	Reactive groups: 0

Topological Properties
Globularity: 0.288897	Sterimol/B1: 3.15972	Sterimol/B2: 3.2393	Sterimol/B3: 5.21927
Sterimol/B4: 7.65624	Sterimol/L: 13.0479

Surface and Volume Properties
Accessible surface: 521.839	Positive charged surface: 432.392	Negative charged surface: 89.4468	Volume: 288.5
Hydrophobic surface: 463.053	Hydrophilic surface: 58.786

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

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:

MMs03463326
PUBCHEM-ZINC05962985