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MMsINC code: MMs03524090

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

Oc1cc(ccc1C)C(O)C([NH2+]CCCc1ccccc1)C

InChI:

InChI=1/C19H25NO2/c1-14-10-11-17(13-18(14)21)19(22)15(2)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19-22H,6,9,12H2,1-2H3/p+1/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.93 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.05532	SlogP: 2.41419	Reactive groups: 0

Topological Properties
Globularity: 0.0941372	Sterimol/B1: 2.15466	Sterimol/B2: 3.59563	Sterimol/B3: 3.90668
Sterimol/B4: 9.2592	Sterimol/L: 15.7949

Surface and Volume Properties
Accessible surface: 607.736	Positive charged surface: 401.578	Negative charged surface: 206.158	Volume: 324.75
Hydrophobic surface: 507.86	Hydrophilic surface: 99.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03524089
PUBCHEM-ZINC06071252