MMsINC Database Search


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MMsINC code: MMs01628414

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1cc(NC(=O)Cc2ccccc2)ccc1OCC

InChI:

InChI=1/C18H21NO3/c1-3-21-16-11-10-15(13-17(16)22-4-2)19-18(20)12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9397 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.17152	SlogP: 3.66517	Reactive groups: 0

Topological Properties
Globularity: 0.0488383	Sterimol/B1: 2.57504	Sterimol/B2: 3.69734	Sterimol/B3: 3.79139
Sterimol/B4: 9.34535	Sterimol/L: 16.3125

Surface and Volume Properties
Accessible surface: 597.493	Positive charged surface: 411.085	Negative charged surface: 186.408	Volume: 305.625
Hydrophobic surface: 503.954	Hydrophilic surface: 93.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.