MMsINC Database Search


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MMsINC code: MMs00721540

Type: Ionized
Formula: C₂₅H₃₃N₂O₄+

SMILES:

O1CCN(CC1)C(=O)C1CC[NH+](CC1)Cc1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C25H32N2O4/c1-29-24-17-21(7-8-23(24)31-19-20-5-3-2-4-6-20)18-26-11-9-22(10-12-26)25(28)27-13-15-30-16-14-27/h2-8,17,22H,9-16,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9874 kcal/mol

Physical Properties
Molecular Weight: 425.549 g/mol	logS: -3.76752	SlogP: 2.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0599055	Sterimol/B1: 2.26449	Sterimol/B2: 2.62097	Sterimol/B3: 5.83721
Sterimol/B4: 7.80783	Sterimol/L: 22.5291

Surface and Volume Properties
Accessible surface: 762.288	Positive charged surface: 583.937	Negative charged surface: 178.35	Volume: 434.25
Hydrophobic surface: 689.096	Hydrophilic surface: 73.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00721539
CHEMBRIDGE-ZINC02828221