MMsINC Database Search


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MMsINC code: MMs01575334

Type: Neutral
Formula: C₂₂H₃₀N₂O₃

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C22H30N2O3/c25-21(24-18-10-4-2-1-3-5-11-18)16-27-22(26)14-8-9-17-15-23-20-13-7-6-12-19(17)20/h6-7,12-13,15,18,23H,1-5,8-11,14,16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.306 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -4.87582	SlogP: 4.26287	Reactive groups: 1

Topological Properties
Globularity: 0.0336953	Sterimol/B1: 2.55777	Sterimol/B2: 3.74944	Sterimol/B3: 3.85762
Sterimol/B4: 6.9385	Sterimol/L: 21.5162

Surface and Volume Properties
Accessible surface: 695.874	Positive charged surface: 473.872	Negative charged surface: 217.282	Volume: 374
Hydrophobic surface: 565.86	Hydrophilic surface: 130.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.