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MMsINC code: MMs00820152

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(C)c1cc(OC)ccc1C[NH2+]C1CCCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7498 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -3.18811	SlogP: 2.7564	Reactive groups: 0

Topological Properties
Globularity: 0.0794644	Sterimol/B1: 3.50602	Sterimol/B2: 3.83533	Sterimol/B3: 4.17618
Sterimol/B4: 5.73493	Sterimol/L: 16.9111

Surface and Volume Properties
Accessible surface: 534.355	Positive charged surface: 448.366	Negative charged surface: 85.9899	Volume: 288.5
Hydrophobic surface: 508.054	Hydrophilic surface: 26.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00820151
CHEMBRIDGE-ZINC04986806