MMsINC Database Search


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MMsINC code: MMs03708083

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C(=O)C(NOC(=O)c1cccnc1)Cc1ccccc1)CC

InChI:

InChI=1/C17H18N2O4/c1-2-22-17(21)15(11-13-7-4-3-5-8-13)19-23-16(20)14-9-6-10-18-12-14/h3-10,12,15,19H,2,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.267 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.77051	SlogP: 1.91737	Reactive groups: 0

Topological Properties
Globularity: 0.0976098	Sterimol/B1: 2.56732	Sterimol/B2: 2.99838	Sterimol/B3: 4.30743
Sterimol/B4: 11.1587	Sterimol/L: 14.684

Surface and Volume Properties
Accessible surface: 579.376	Positive charged surface: 372.477	Negative charged surface: 206.899	Volume: 302.125
Hydrophobic surface: 465.658	Hydrophilic surface: 113.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.