MMsINC Database Search


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MMsINC code: MMs00051565

Type: Neutral
Formula: C₂₃H₂₆N₃O₃+

SMILES:

O1CCN(CC1)c1cc(OC(=O)c2ccc(cc2)C[n+]2ccn(C)c2C)ccc1

InChI:

InChI=1/C23H26N3O3/c1-18-24(2)10-11-26(18)17-19-6-8-20(9-7-19)23(27)29-22-5-3-4-21(16-22)25-12-14-28-15-13-25/h3-11,16H,12-15,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.448 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -3.84587	SlogP: 3.35072	Reactive groups: 0

Topological Properties
Globularity: 0.054034	Sterimol/B1: 2.03455	Sterimol/B2: 4.74176	Sterimol/B3: 5.91368
Sterimol/B4: 5.93606	Sterimol/L: 18.9815

Surface and Volume Properties
Accessible surface: 688.879	Positive charged surface: 526.373	Negative charged surface: 162.506	Volume: 389.75
Hydrophobic surface: 554.258	Hydrophilic surface: 134.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.