MMsINC Database Search


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MMsINC code: MMs03399616

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O(CCCCCc1ncc(cn1)CCCCCC)c1ccccc1

InChI:

InChI=1/C21H30N2O/c1-2-3-4-7-12-19-17-22-21(23-18-19)15-10-6-11-16-24-20-13-8-5-9-14-20/h5,8-9,13-14,17-18H,2-4,6-7,10-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.522 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -5.34119	SlogP: 5.39114	Reactive groups: 0

Topological Properties
Globularity: 0.012908	Sterimol/B1: 2.90458	Sterimol/B2: 3.62175	Sterimol/B3: 3.6229
Sterimol/B4: 4.85954	Sterimol/L: 25.9904

Surface and Volume Properties
Accessible surface: 706.926	Positive charged surface: 527.348	Negative charged surface: 179.579	Volume: 364.375
Hydrophobic surface: 652.864	Hydrophilic surface: 54.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.