MMsINC Database Search


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MMsINC code: MMs00768696

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9195 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.62219	SlogP: 3.73844	Reactive groups: 0

Topological Properties
Globularity: 0.0755284	Sterimol/B1: 3.44441	Sterimol/B2: 3.54377	Sterimol/B3: 4.4705
Sterimol/B4: 7.53335	Sterimol/L: 17.6547

Surface and Volume Properties
Accessible surface: 653.671	Positive charged surface: 421.704	Negative charged surface: 231.967	Volume: 359.75
Hydrophobic surface: 587.409	Hydrophilic surface: 66.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.