MMsINC Database Search


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MMsINC code: MMs01978566

Type: Neutral
Formula: C₂₀H₂₃N₂O+

SMILES:

OC1(N2C(=[N+](C1)c1ccccc1C)CCCC2)c1ccccc1

InChI:

InChI=1/C20H23N2O/c1-16-9-5-6-12-18(16)21-15-20(23,17-10-3-2-4-11-17)22-14-8-7-13-19(21)22/h2-6,9-12,23H,7-8,13-15H2,1H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2272 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.8103	SlogP: 3.69382	Reactive groups: 0

Topological Properties
Globularity: 0.2754	Sterimol/B1: 2.34866	Sterimol/B2: 2.85553	Sterimol/B3: 5.71994
Sterimol/B4: 7.64186	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 531.954	Positive charged surface: 356.195	Negative charged surface: 175.759	Volume: 319.5
Hydrophobic surface: 485.635	Hydrophilic surface: 46.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.