MMsINC Database Search


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MMsINC code: MMs02252886

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H21NO2/c1-17-13-15-20(16-14-17)23-21(24)22(25-2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.698 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.73933	SlogP: 4.83522	Reactive groups: 0

Topological Properties
Globularity: 0.18599	Sterimol/B1: 2.993	Sterimol/B2: 5.7609	Sterimol/B3: 5.97836
Sterimol/B4: 6.34741	Sterimol/L: 15.2752

Surface and Volume Properties
Accessible surface: 594.711	Positive charged surface: 362.425	Negative charged surface: 232.285	Volume: 337.75
Hydrophobic surface: 576.496	Hydrophilic surface: 18.215

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.