MMsINC Database Search


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MMsINC code: MMs00265241

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CCNC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-22(23-16-17-25-20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.026 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.07966	SlogP: 4.0137	Reactive groups: 0

Topological Properties
Globularity: 0.123672	Sterimol/B1: 2.55876	Sterimol/B2: 3.9402	Sterimol/B3: 4.13929
Sterimol/B4: 7.89656	Sterimol/L: 17.84

Surface and Volume Properties
Accessible surface: 634.083	Positive charged surface: 375.492	Negative charged surface: 258.591	Volume: 342.25
Hydrophobic surface: 601.319	Hydrophilic surface: 32.764

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.