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MMsINC code: MMs00713578

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C1CCCC1)c1ccccc1CC=C

InChI:

InChI=1/C17H25NO2/c1-2-7-14-8-3-6-11-17(14)20-13-16(19)12-18-15-9-4-5-10-15/h2-3,6,8,11,15-16,18-19H,1,4-5,7,9-10,12-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1312 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.08935	SlogP: 1.66077	Reactive groups: 0

Topological Properties
Globularity: 0.0410886	Sterimol/B1: 2.097	Sterimol/B2: 2.43032	Sterimol/B3: 4.27163
Sterimol/B4: 8.37819	Sterimol/L: 16.7379

Surface and Volume Properties
Accessible surface: 580.221	Positive charged surface: 422.328	Negative charged surface: 157.892	Volume: 301.75
Hydrophobic surface: 483.102	Hydrophilic surface: 97.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00713577
CHEMBRIDGE-ZINC02701423