MMsINC Database Search


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MMsINC code: MMs02855134

Type: Ionized
Formula: C₁₉H₂₂NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC[NH+](C1)C

InChI:

InChI=1/C19H21NO3/c1-20-13-12-17(14-20)23-18(21)19(22,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,22H,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)=90.8408 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.55608	SlogP: 1.0642	Reactive groups: 0

Topological Properties
Globularity: 0.155798	Sterimol/B1: 3.38359	Sterimol/B2: 4.77388	Sterimol/B3: 4.94948
Sterimol/B4: 6.05351	Sterimol/L: 15.0211

Surface and Volume Properties
Accessible surface: 577.169	Positive charged surface: 397.79	Negative charged surface: 179.379	Volume: 320.125
Hydrophobic surface: 484.925	Hydrophilic surface: 92.244

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:

MMs02855133
PUBCHEM-ZINC02019507