MMsINC Database Search


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MMsINC code: MMs01005665

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O1CCN(CC1)CC(O)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C16H22N2O2/c1-13-10-14-4-2-3-5-16(14)18(13)12-15(19)11-17-6-8-20-9-7-17/h2-5,10,15,19H,6-9,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9291 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -1.86901	SlogP: 1.90922	Reactive groups: 0

Topological Properties
Globularity: 0.0871345	Sterimol/B1: 2.16827	Sterimol/B2: 3.37066	Sterimol/B3: 3.8235
Sterimol/B4: 8.3246	Sterimol/L: 14.9207

Surface and Volume Properties
Accessible surface: 520.919	Positive charged surface: 371.274	Negative charged surface: 144.081	Volume: 282
Hydrophobic surface: 476.142	Hydrophilic surface: 44.777

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

MMs01005666
CHEMDIV-ZINC06737432