MMsINC Database Search


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MMsINC code: MMs00073022

Type: Neutral
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](c1)CC)cccc2)c1ccccc1OC

InChI:

InChI=1/C19H23N2O3/c1-3-20-14-21(17-9-5-4-8-16(17)20)12-15(22)13-24-19-11-7-6-10-18(19)23-2/h4-11,14-15,22H,3,12-13H2,1-2H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5085 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.58798	SlogP: 2.93	Reactive groups: 0

Topological Properties
Globularity: 0.0916033	Sterimol/B1: 2.29991	Sterimol/B2: 4.25625	Sterimol/B3: 4.67735
Sterimol/B4: 7.02504	Sterimol/L: 17.6068

Surface and Volume Properties
Accessible surface: 617.912	Positive charged surface: 441.587	Negative charged surface: 176.325	Volume: 328.25
Hydrophobic surface: 508.176	Hydrophilic surface: 109.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.