MMsINC Database Search


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MMsINC code: MMs01990654

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H30N2O3/c24-20(7-4-8-21(25)26)23-15-13-22(14-16-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h9-12,17H,1-8,13-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.042 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.43714	SlogP: 3.6378	Reactive groups: 0

Topological Properties
Globularity: 0.0476103	Sterimol/B1: 2.43535	Sterimol/B2: 4.45759	Sterimol/B3: 4.61238
Sterimol/B4: 5.1584	Sterimol/L: 21.7005

Surface and Volume Properties
Accessible surface: 654.481	Positive charged surface: 489.936	Negative charged surface: 164.544	Volume: 363.375
Hydrophobic surface: 511.341	Hydrophilic surface: 143.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990655
IFLAB-ZINC02457542