MMsINC Database Search


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MMsINC code: MMs02913628

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O4/c1-23-16-8-4-13(5-9-16)10-11-18-17(20)12-14-2-6-15(7-3-14)19(21)22/h2-9H,10-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.843 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.26246	SlogP: 2.50474	Reactive groups: 0

Topological Properties
Globularity: 0.0568375	Sterimol/B1: 2.68739	Sterimol/B2: 3.7996	Sterimol/B3: 3.82532
Sterimol/B4: 5.84181	Sterimol/L: 19.5082

Surface and Volume Properties
Accessible surface: 594.164	Positive charged surface: 355.595	Negative charged surface: 238.569	Volume: 300
Hydrophobic surface: 458.191	Hydrophilic surface: 135.973

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