MMsINC Database Search


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MMsINC code: MMs02649302

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0995 kcal/mol

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

Topological Properties
Globularity: 0.074954	Sterimol/B1: 2.18561	Sterimol/B2: 3.62782	Sterimol/B3: 4.09335
Sterimol/B4: 6.3234	Sterimol/L: 15.9575

Surface and Volume Properties
Accessible surface: 547.625	Positive charged surface: 424.205	Negative charged surface: 123.42	Volume: 285.5
Hydrophobic surface: 474.356	Hydrophilic surface: 73.269

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

MMs02649303
PUBCHEM-ZINC00277981