MMsINC Database Search


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MMsINC code: MMs01679623

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)C(O)CN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C20H26N2O2/c1-16-6-3-4-9-19(16)22-12-10-21(11-13-22)15-20(23)17-7-5-8-18(14-17)24-2/h3-9,14,20,23H,10-13,15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.271 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.13523	SlogP: 2.95472	Reactive groups: 0

Topological Properties
Globularity: 0.0454573	Sterimol/B1: 2.30998	Sterimol/B2: 2.95182	Sterimol/B3: 3.96941
Sterimol/B4: 6.49637	Sterimol/L: 19.0692

Surface and Volume Properties
Accessible surface: 610.468	Positive charged surface: 435.247	Negative charged surface: 175.221	Volume: 339.75
Hydrophobic surface: 552.574	Hydrophilic surface: 57.894

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

MMs01679624
ENAMINE-ZINC06588552