MMsINC Database Search


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MMsINC code: MMs03399615

Type: Neutral
Formula: C₂₃H₃₄N₂O

SMILES:

O(CCCCCCCc1ncc(cn1)CCCCCC)c1ccccc1

InChI:

InChI=1/C23H34N2O/c1-2-3-4-9-14-21-19-24-23(25-20-21)17-12-6-5-7-13-18-26-22-15-10-8-11-16-22/h8,10-11,15-16,19-20H,2-7,9,12-14,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4986 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -6.37163	SlogP: 6.17134	Reactive groups: 0

Topological Properties
Globularity: 0.0105074	Sterimol/B1: 3.01107	Sterimol/B2: 3.62178	Sterimol/B3: 3.62257
Sterimol/B4: 4.78055	Sterimol/L: 28.4412

Surface and Volume Properties
Accessible surface: 768.862	Positive charged surface: 574.22	Negative charged surface: 194.642	Volume: 395.25
Hydrophobic surface: 711.79	Hydrophilic surface: 57.072

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.