MMsINC Database Search


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MMsINC code: MMs00895409

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-16-3-7-18(8-4-16)13-14-23-22(26)20-11-12-21(25)24(20)15-19-9-5-17(2)6-10-19/h3-10,20H,11-15H2,1-2H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8048 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.60733	SlogP: 3.41971	Reactive groups: 0

Topological Properties
Globularity: 0.0502904	Sterimol/B1: 3.08827	Sterimol/B2: 4.29661	Sterimol/B3: 4.31328
Sterimol/B4: 7.56854	Sterimol/L: 19.2284

Surface and Volume Properties
Accessible surface: 662.655	Positive charged surface: 421.81	Negative charged surface: 240.844	Volume: 363.25
Hydrophobic surface: 591.911	Hydrophilic surface: 70.744

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.