MMsINC Database Search


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MMsINC code: MMs00763719

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H19NO2/c23-21(22-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5205 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.11719	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0464691	Sterimol/B1: 2.40517	Sterimol/B2: 3.61743	Sterimol/B3: 3.61874
Sterimol/B4: 7.55158	Sterimol/L: 19.342

Surface and Volume Properties
Accessible surface: 622.115	Positive charged surface: 347.388	Negative charged surface: 274.727	Volume: 326.25
Hydrophobic surface: 566.898	Hydrophilic surface: 55.217

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.