MMsINC Database Search


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MMsINC code: MMs00256892

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)C[N+]=1CCn2c(ccc2C)C=1C

InChI:

InChI=1/C19H23N2O2/c1-4-23-17-8-6-16(7-9-17)19(22)13-20-11-12-21-14(2)5-10-18(21)15(20)3/h5-10H,4,11-13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1441 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.09076	SlogP: 3.17962	Reactive groups: 0

Topological Properties
Globularity: 0.0314218	Sterimol/B1: 3.25341	Sterimol/B2: 3.58469	Sterimol/B3: 3.97035
Sterimol/B4: 4.55638	Sterimol/L: 19.2528

Surface and Volume Properties
Accessible surface: 598.953	Positive charged surface: 401.651	Negative charged surface: 197.303	Volume: 319.5
Hydrophobic surface: 529.866	Hydrophilic surface: 69.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.