MMsINC Database Search


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MMsINC code: MMs00527875

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O1C(CC)(C)C(O)(N(CCc2c3cc([N+](=O)[O-])ccc3[nH]c2C)C1=O)C

InChI:

InChI=1/C18H23N3O5/c1-5-17(3)18(4,23)20(16(22)26-17)9-8-13-11(2)19-15-7-6-12(21(24)25)10-14(13)15/h6-7,10,19,23H,5,8-9H2,1-4H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5727 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -4.14249	SlogP: 3.25639	Reactive groups: 0

Topological Properties
Globularity: 0.064915	Sterimol/B1: 2.44505	Sterimol/B2: 4.58192	Sterimol/B3: 5.08497
Sterimol/B4: 6.90603	Sterimol/L: 16.0879

Surface and Volume Properties
Accessible surface: 586.864	Positive charged surface: 322.347	Negative charged surface: 259.684	Volume: 333.375
Hydrophobic surface: 347.619	Hydrophilic surface: 239.245

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

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.