MMsINC Database Search


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MMsINC code: MMs00620250

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

Oc1ccccc1C(CC(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-21-14-8-7-13-19(21)20(18-11-5-2-6-12-18)15-22(25)23-16-17-9-3-1-4-10-17/h1-14,20,24H,15-16H2,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7707 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.52281	SlogP: 4.497	Reactive groups: 0

Topological Properties
Globularity: 0.12894	Sterimol/B1: 3.52687	Sterimol/B2: 4.00203	Sterimol/B3: 4.83965
Sterimol/B4: 7.11768	Sterimol/L: 16.437

Surface and Volume Properties
Accessible surface: 611.448	Positive charged surface: 367.541	Negative charged surface: 243.907	Volume: 338.625
Hydrophobic surface: 542.609	Hydrophilic surface: 68.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.