MMsINC Database Search


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MMsINC code: MMs02973385

Type: Neutral
Formula: C₁₅H₂₅NO₂

SMILES:

O(CCOCCNC(C)C)c1ccccc1CC

InChI:

InChI=1/C15H25NO2/c1-4-14-7-5-6-8-15(14)18-12-11-17-10-9-16-13(2)3/h5-8,13,16H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7645 kcal/mol

Physical Properties
Molecular Weight: 251.37 g/mol	logS: -2.67495	SlogP: 2.64237	Reactive groups: 0

Topological Properties
Globularity: 0.174327	Sterimol/B1: 2.51404	Sterimol/B2: 3.61181	Sterimol/B3: 4.95612
Sterimol/B4: 7.08327	Sterimol/L: 15.1271

Surface and Volume Properties
Accessible surface: 566.618	Positive charged surface: 421.92	Negative charged surface: 144.698	Volume: 279
Hydrophobic surface: 489.654	Hydrophilic surface: 76.964

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

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Ions/Tautomers related molecules

MMs02973386
PUBCHEM-ZINC02981159