MMsINC Database Search


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MMsINC code: MMs02693202

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1433 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.58162	SlogP: 2.38684	Reactive groups: 0

Topological Properties
Globularity: 0.00475499	Sterimol/B1: 2.02402	Sterimol/B2: 2.51231	Sterimol/B3: 2.51581
Sterimol/B4: 7.18866	Sterimol/L: 18.8854

Surface and Volume Properties
Accessible surface: 572.282	Positive charged surface: 344.877	Negative charged surface: 227.406	Volume: 293.125
Hydrophobic surface: 465.865	Hydrophilic surface: 106.417

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.