MMsINC Database Search


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MMsINC code: MMs02022981

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCC(=O)NC2CCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H22N2O3/c24-18(22-15-8-2-1-3-9-15)12-13-23-20(25)16-10-4-6-14-7-5-11-17(19(14)16)21(23)26/h4-7,10-11,15H,1-3,8-9,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6749 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.33824	SlogP: 3.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0327917	Sterimol/B1: 2.45856	Sterimol/B2: 3.29522	Sterimol/B3: 3.61456
Sterimol/B4: 7.20165	Sterimol/L: 18.7444

Surface and Volume Properties
Accessible surface: 609.757	Positive charged surface: 391.916	Negative charged surface: 206.77	Volume: 338
Hydrophobic surface: 509.661	Hydrophilic surface: 100.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.