MMsINC Database Search


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MMsINC code: MMs01981478

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(C[N+](=O)[O-])c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C24H22N2O3/c1-25-22-11-7-6-10-20(22)23(24(25)18-8-4-3-5-9-18)21(16-26(27)28)17-12-14-19(29-2)15-13-17/h3-15,21H,16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.693 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.45255	SlogP: 5.6217	Reactive groups: 1

Topological Properties
Globularity: 0.272957	Sterimol/B1: 2.69379	Sterimol/B2: 5.27088	Sterimol/B3: 7.47414
Sterimol/B4: 7.49432	Sterimol/L: 14.2739

Surface and Volume Properties
Accessible surface: 626.216	Positive charged surface: 366.405	Negative charged surface: 256.491	Volume: 374.875
Hydrophobic surface: 541.687	Hydrophilic surface: 84.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.