MMsINC Database Search


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MMsINC code: MMs00601659

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(CC)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H19NO2/c1-2-24-20-14-12-19(13-15-20)22-21(23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.773 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.15884	SlogP: 5.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0089868	Sterimol/B1: 2.59685	Sterimol/B2: 3.00981	Sterimol/B3: 3.25687
Sterimol/B4: 4.74235	Sterimol/L: 21.3664

Surface and Volume Properties
Accessible surface: 606.39	Positive charged surface: 334.528	Negative charged surface: 259.901	Volume: 322.625
Hydrophobic surface: 538.564	Hydrophilic surface: 67.826

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.