MMsINC Database Search


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MMsINC code: MMs01581553

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-3-22-15-10-8-14(9-11-15)17(21)19-18-16(20)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5488 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.43491	SlogP: 2.46852	Reactive groups: 0

Topological Properties
Globularity: 0.00407914	Sterimol/B1: 2.37537	Sterimol/B2: 2.51015	Sterimol/B3: 3.22447
Sterimol/B4: 5.49823	Sterimol/L: 20.2325

Surface and Volume Properties
Accessible surface: 579.251	Positive charged surface: 332.605	Negative charged surface: 246.646	Volume: 291.625
Hydrophobic surface: 452.345	Hydrophilic surface: 126.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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.