MMsINC Database Search


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MMsINC code: MMs00721588

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C17H18N2O3/c1-2-10-22-13-7-5-6-12(11-13)17(21)19-15-9-4-3-8-14(15)16(18)20/h3-9,11H,2,10H2,1H3,(H2,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4284 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.18635	SlogP: 2.8266	Reactive groups: 0

Topological Properties
Globularity: 0.0165992	Sterimol/B1: 2.65065	Sterimol/B2: 3.18547	Sterimol/B3: 4.80755
Sterimol/B4: 4.91622	Sterimol/L: 18.181

Surface and Volume Properties
Accessible surface: 557.687	Positive charged surface: 347.368	Negative charged surface: 210.319	Volume: 288.875
Hydrophobic surface: 405.409	Hydrophilic surface: 152.278

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.