MMsINC Database Search


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MMsINC code: MMs00895428

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-17-7-9-19(10-8-17)13-15-23-22(26)20-11-12-21(25)24(20)16-14-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8022 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.19488	SlogP: 2.88736	Reactive groups: 0

Topological Properties
Globularity: 0.0446918	Sterimol/B1: 2.59199	Sterimol/B2: 3.76103	Sterimol/B3: 4.60215
Sterimol/B4: 8.04656	Sterimol/L: 19.7782

Surface and Volume Properties
Accessible surface: 676.158	Positive charged surface: 417.459	Negative charged surface: 258.699	Volume: 363.75
Hydrophobic surface: 607.238	Hydrophilic surface: 68.92

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

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Ions/Tautomers related molecules: no related molecules available.