MMsINC Database Search


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MMsINC code: MMs00108837

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1ccc(cc1)CC

InChI:

InChI=1/C16H25NO2/c1-2-14-6-8-16(9-7-14)19-13-15(18)12-17-10-4-3-5-11-17/h6-9,15,18H,2-5,10-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8823 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -2.8739	SlogP: 2.47457	Reactive groups: 0

Topological Properties
Globularity: 0.0438029	Sterimol/B1: 2.20673	Sterimol/B2: 3.42594	Sterimol/B3: 4.03874
Sterimol/B4: 5.05782	Sterimol/L: 18.3999

Surface and Volume Properties
Accessible surface: 556.336	Positive charged surface: 414.238	Negative charged surface: 142.098	Volume: 282.875
Hydrophobic surface: 484.14	Hydrophilic surface: 72.196

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

MMs00108838
ASINEX-ZINC00285850