MMsINC Database Search


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MMsINC code: MMs03714464

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(N)C(=O)N1CCCCC1

InChI:

InChI=1/C15H22N2O2/c1-19-13-7-5-12(6-8-13)11-14(16)15(18)17-9-3-2-4-10-17/h5-8,14H,2-4,9-11,16H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3839 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.98238	SlogP: 1.57747	Reactive groups: 0

Topological Properties
Globularity: 0.0461175	Sterimol/B1: 2.6427	Sterimol/B2: 3.03618	Sterimol/B3: 3.30729
Sterimol/B4: 6.21086	Sterimol/L: 16.0248

Surface and Volume Properties
Accessible surface: 506.367	Positive charged surface: 373.632	Negative charged surface: 132.734	Volume: 271.75
Hydrophobic surface: 424.039	Hydrophilic surface: 82.328

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

MMs03714465
PUBCHEM-ZINC06411246