MMsINC Database Search


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MMsINC code: MMs00725763

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCC)c1ccc(cc1)-c1[n+]([O-])c(-c2ccccc2)c([n+]([O-])c1C)C

InChI:

InChI=1/C21H22N2O3/c1-4-14-26-19-12-10-18(11-13-19)21-16(3)22(24)15(2)20(23(21)25)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.373 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.53168	SlogP: 3.69304	Reactive groups: 0

Topological Properties
Globularity: 0.0402054	Sterimol/B1: 2.90596	Sterimol/B2: 4.09016	Sterimol/B3: 4.67702
Sterimol/B4: 5.98428	Sterimol/L: 18.8855

Surface and Volume Properties
Accessible surface: 616.464	Positive charged surface: 362.281	Negative charged surface: 252.823	Volume: 344.875
Hydrophobic surface: 541.24	Hydrophilic surface: 75.224

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