MMsINC Database Search


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MMsINC code: MMs02623973

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(CNC(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21(18-12-6-2-7-13-18)23-16-20(17-10-4-1-5-11-17)26-22(25)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9979 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.47498	SlogP: 4.1102	Reactive groups: 0

Topological Properties
Globularity: 0.106826	Sterimol/B1: 2.43918	Sterimol/B2: 3.6456	Sterimol/B3: 3.93793
Sterimol/B4: 10.8463	Sterimol/L: 15.7486

Surface and Volume Properties
Accessible surface: 644.899	Positive charged surface: 341.226	Negative charged surface: 303.672	Volume: 345.375
Hydrophobic surface: 581.945	Hydrophilic surface: 62.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.