MMsINC Database Search


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MMsINC code: MMs00432867

Type: Neutral
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O(C(=O)C[n+]1c2c(n(c1)C)cccc2)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C20H29N2O2/c1-14(2)16-10-9-15(3)11-19(16)24-20(23)12-22-13-21(4)17-7-5-6-8-18(17)22/h5-8,13-16,19H,9-12H2,1-4H3/q+1/t15-,16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1989 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.19495	SlogP: 4.0954	Reactive groups: 1

Topological Properties
Globularity: 0.0984647	Sterimol/B1: 2.14705	Sterimol/B2: 2.89705	Sterimol/B3: 5.83358
Sterimol/B4: 7.10343	Sterimol/L: 14.7571

Surface and Volume Properties
Accessible surface: 604.203	Positive charged surface: 450.67	Negative charged surface: 153.533	Volume: 348.125
Hydrophobic surface: 477.955	Hydrophilic surface: 126.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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.