MMsINC Database Search


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MMsINC code: MMs01798623

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O=C1N(CCCC(=O)N2CC(CC2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O3/c25-20(23-14-12-17(15-23)16-7-2-1-3-8-16)11-6-13-24-21(26)18-9-4-5-10-19(18)22(24)27/h1-5,7-10,17H,6,11-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7391 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.13954	SlogP: 3.0789	Reactive groups: 0

Topological Properties
Globularity: 0.0470112	Sterimol/B1: 2.76621	Sterimol/B2: 3.02692	Sterimol/B3: 4.3253
Sterimol/B4: 5.11078	Sterimol/L: 21.157

Surface and Volume Properties
Accessible surface: 654.484	Positive charged surface: 403.793	Negative charged surface: 250.691	Volume: 354.25
Hydrophobic surface: 543.833	Hydrophilic surface: 110.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.