MMsINC Database Search


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MMsINC code: MMs00590131

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1

InChI:

InChI=1/C22H21NO2/c1-25-20-12-7-11-19(16-20)23-22(24)21-13-6-5-10-18(21)15-14-17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.048 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.89655	SlogP: 4.73264	Reactive groups: 0

Topological Properties
Globularity: 0.072015	Sterimol/B1: 2.25326	Sterimol/B2: 4.87969	Sterimol/B3: 5.50829
Sterimol/B4: 8.77336	Sterimol/L: 13.6642

Surface and Volume Properties
Accessible surface: 608.764	Positive charged surface: 373.352	Negative charged surface: 235.412	Volume: 338.625
Hydrophobic surface: 583.073	Hydrophilic surface: 25.691

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.