MMsINC Database Search


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MMsINC code: MMs00710039

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1CO)cccc2)CCCC

InChI:

InChI=1/C15H22N2O3/c1-2-3-8-20-11-12(19)9-17-14-7-5-4-6-13(14)16-15(17)10-18/h4-7,12,18-19H,2-3,8-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8324 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.28573	SlogP: 2.239	Reactive groups: 0

Topological Properties
Globularity: 0.0520221	Sterimol/B1: 2.22584	Sterimol/B2: 4.29598	Sterimol/B3: 4.74039
Sterimol/B4: 6.17282	Sterimol/L: 17.264

Surface and Volume Properties
Accessible surface: 551.727	Positive charged surface: 399.743	Negative charged surface: 151.984	Volume: 281.375
Hydrophobic surface: 424.062	Hydrophilic surface: 127.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.