MMsINC Database Search


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MMsINC code: MMs02649304

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

OCCN1CCN(CC1)CCC(C)c1ccccc1

InChI:

InChI=1/C16H26N2O/c1-15(16-5-3-2-4-6-16)7-8-17-9-11-18(12-10-17)13-14-19/h2-6,15,19H,7-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.986 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -1.87898	SlogP: 1.7901	Reactive groups: 0

Topological Properties
Globularity: 0.0786889	Sterimol/B1: 1.969	Sterimol/B2: 3.32672	Sterimol/B3: 5.39591
Sterimol/B4: 5.62233	Sterimol/L: 16.1192

Surface and Volume Properties
Accessible surface: 547.128	Positive charged surface: 423.857	Negative charged surface: 123.27	Volume: 287.125
Hydrophobic surface: 474.378	Hydrophilic surface: 72.75

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

MMs02649305
PUBCHEM-ZINC00277983