MMsINC Database Search


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MMsINC code: MMs01998085

Type: Neutral
Formula: C₁₆H₂₆N₂O₃

SMILES:

O(CC(O)CN1CCN(CC1)CCO)c1ccccc1C

InChI:

InChI=1/C16H26N2O3/c1-14-4-2-3-5-16(14)21-13-15(20)12-18-8-6-17(7-9-18)10-11-19/h2-5,15,19-20H,6-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.719 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -1.13527	SlogP: 0.34462	Reactive groups: 0

Topological Properties
Globularity: 0.0506232	Sterimol/B1: 2.19704	Sterimol/B2: 2.97299	Sterimol/B3: 4.7598
Sterimol/B4: 6.56585	Sterimol/L: 18.088

Surface and Volume Properties
Accessible surface: 581.192	Positive charged surface: 450.083	Negative charged surface: 131.109	Volume: 303.25
Hydrophobic surface: 488.707	Hydrophilic surface: 92.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01998086
IFLAB-ZINC02710226