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MMsINC code: MMs01713482

Type: Neutral
Formula: C₁₉H₂₄NO₃+

SMILES:

O(CC(O)C[NH2+]CCC)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C19H23NO3/c1-2-12-20-13-17(21)14-23-18-10-8-16(9-11-18)19(22)15-6-4-3-5-7-15/h3-11,17,20-21H,2,12-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9467 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -3.57706	SlogP: 1.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0225786	Sterimol/B1: 2.5908	Sterimol/B2: 3.51123	Sterimol/B3: 3.81337
Sterimol/B4: 5.75963	Sterimol/L: 21.3362

Surface and Volume Properties
Accessible surface: 635.112	Positive charged surface: 427.514	Negative charged surface: 207.598	Volume: 328.75
Hydrophobic surface: 511.871	Hydrophilic surface: 123.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01713483
ENAMINE-ZINC06936415