MMsINC Database Search


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MMsINC code: MMs01244371

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCNC(=O)c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO2/c1-13-6-8-16(9-7-13)20-11-10-18-17(19)15-5-3-4-14(2)12-15/h3-9,12H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6572 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.32357	SlogP: 3.11224	Reactive groups: 0

Topological Properties
Globularity: 0.033004	Sterimol/B1: 2.88762	Sterimol/B2: 3.13685	Sterimol/B3: 3.72528
Sterimol/B4: 5.9435	Sterimol/L: 18.0841

Surface and Volume Properties
Accessible surface: 560.528	Positive charged surface: 342.452	Negative charged surface: 218.076	Volume: 282.875
Hydrophobic surface: 514.985	Hydrophilic surface: 45.543

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.