MMsINC Database Search


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MMsINC code: MMs00616707

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4659 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.11654	SlogP: 5.10327	Reactive groups: 0

Topological Properties
Globularity: 0.029653	Sterimol/B1: 3.39192	Sterimol/B2: 3.59304	Sterimol/B3: 3.73669
Sterimol/B4: 3.8809	Sterimol/L: 22.6652

Surface and Volume Properties
Accessible surface: 655.658	Positive charged surface: 385.307	Negative charged surface: 270.352	Volume: 340.25
Hydrophobic surface: 603.295	Hydrophilic surface: 52.363

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.