MMsINC Database Search


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MMsINC code: MMs00338594

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O1CCN(CC1)CCNC(=O)C(Oc1ccccc1)CC

InChI:

InChI=1/C16H24N2O3/c1-2-15(21-14-6-4-3-5-7-14)16(19)17-8-9-18-10-12-20-13-11-18/h3-7,15H,2,8-13H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6028 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.32618	SlogP: 1.2924	Reactive groups: 0

Topological Properties
Globularity: 0.0677967	Sterimol/B1: 2.36975	Sterimol/B2: 2.69884	Sterimol/B3: 4.90309
Sterimol/B4: 6.08769	Sterimol/L: 17.7043

Surface and Volume Properties
Accessible surface: 573.675	Positive charged surface: 423.371	Negative charged surface: 150.304	Volume: 295.5
Hydrophobic surface: 492.355	Hydrophilic surface: 81.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00338595
ASINEX-ZINC04454886