MMsINC Database Search


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MMsINC code: MMs00282855

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)CCCC

InChI:

InChI=1/C15H22N2O2/c1-3-4-9-19-11-13(18)10-17-12(2)16-14-7-5-6-8-15(14)17/h5-8,13,18H,3-4,9-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.378 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.67518	SlogP: 2.78872	Reactive groups: 0

Topological Properties
Globularity: 0.0489511	Sterimol/B1: 2.24416	Sterimol/B2: 4.3052	Sterimol/B3: 4.41435
Sterimol/B4: 5.7658	Sterimol/L: 17.4493

Surface and Volume Properties
Accessible surface: 542.729	Positive charged surface: 381.595	Negative charged surface: 161.134	Volume: 275.5
Hydrophobic surface: 458.705	Hydrophilic surface: 84.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.