MMsINC Database Search


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MMsINC code: MMs02909754

Type: Neutral
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O1CCOc2c1cc(cc2)-c1[n+]2c(n(c1)-c1ccc(OCC)cc1)CCCCC2

InChI:

InChI=1/C24H27N2O3/c1-2-27-20-10-8-19(9-11-20)26-17-21(25-13-5-3-4-6-24(25)26)18-7-12-22-23(16-18)29-15-14-28-22/h7-12,16-17H,2-6,13-15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.464 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.21996	SlogP: 4.59447	Reactive groups: 0

Topological Properties
Globularity: 0.0326224	Sterimol/B1: 2.8972	Sterimol/B2: 3.66773	Sterimol/B3: 3.9705
Sterimol/B4: 7.73735	Sterimol/L: 20.7327

Surface and Volume Properties
Accessible surface: 677.579	Positive charged surface: 497.595	Negative charged surface: 179.984	Volume: 387.375
Hydrophobic surface: 600.588	Hydrophilic surface: 76.991

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

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Ions/Tautomers related molecules: no related molecules available.