MMsINC Database Search


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MMsINC code: MMs01524444

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CC(=O)NCc1ccccc1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21(23-15-17-7-3-1-4-8-17)16-26-20-13-11-19(12-14-20)22(25)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.132 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.44854	SlogP: 3.8792	Reactive groups: 0

Topological Properties
Globularity: 0.0272601	Sterimol/B1: 3.39731	Sterimol/B2: 3.43397	Sterimol/B3: 4.18673
Sterimol/B4: 4.95455	Sterimol/L: 21.6018

Surface and Volume Properties
Accessible surface: 649.179	Positive charged surface: 362.624	Negative charged surface: 286.555	Volume: 339.5
Hydrophobic surface: 549.934	Hydrophilic surface: 99.245

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.