MMsINC Database Search


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MMsINC code: MMs03720447

Type: Neutral
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O(CC(O)C[n+]1c2c(n(c1)CC)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C19H23N2O3/c1-3-20-14-21(19-10-5-4-9-18(19)20)12-15(22)13-24-17-8-6-7-16(11-17)23-2/h4-11,14-15,22H,3,12-13H2,1-2H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3713 kcal/mol

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

Topological Properties
Globularity: 0.047527	Sterimol/B1: 2.16047	Sterimol/B2: 3.73908	Sterimol/B3: 3.95428
Sterimol/B4: 7.86855	Sterimol/L: 18.9959

Surface and Volume Properties
Accessible surface: 613.771	Positive charged surface: 438.259	Negative charged surface: 175.512	Volume: 329.5
Hydrophobic surface: 508.538	Hydrophilic surface: 105.233

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.