MMsINC Database Search


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MMsINC code: MMs02227943

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O1C(=C(C)C(N(CC)CC)=C(c2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-4-23(5-2)20-16(3)21(18-14-10-7-11-15-18)25-22(24)19(20)17-12-8-6-9-13-17/h6-15H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.208 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.72515	SlogP: 4.7275	Reactive groups: 0

Topological Properties
Globularity: 0.155932	Sterimol/B1: 2.17725	Sterimol/B2: 2.42879	Sterimol/B3: 6.56567
Sterimol/B4: 7.48937	Sterimol/L: 16.3108

Surface and Volume Properties
Accessible surface: 576.175	Positive charged surface: 342.168	Negative charged surface: 234.007	Volume: 344
Hydrophobic surface: 475.998	Hydrophilic surface: 100.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.