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MMsINC code: MMs01991087

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(c1ccc(cc1)C(N1CCN(CC1)c1ccc(cc1)C=O)C)c1ccccc1

InChI:

InChI=1/C25H26N2O2/c1-20(22-9-13-25(14-10-22)29-24-5-3-2-4-6-24)26-15-17-27(18-16-26)23-11-7-21(19-28)8-12-23/h2-14,19-20H,15-18H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.411 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.24295	SlogP: 5.2701	Reactive groups: 1

Topological Properties
Globularity: 0.0419969	Sterimol/B1: 2.07831	Sterimol/B2: 3.35124	Sterimol/B3: 4.25626
Sterimol/B4: 8.30507	Sterimol/L: 21.2593

Surface and Volume Properties
Accessible surface: 677.377	Positive charged surface: 441.936	Negative charged surface: 235.441	Volume: 392
Hydrophobic surface: 584.06	Hydrophilic surface: 93.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01991088
IFLAB-ZINC02458162