MMsINC Database Search


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MMsINC code: MMs02644620

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C22H22N2O/c1-3-17-9-14-21(23-15-17)19-10-12-20(13-11-19)22(25)24-16(2)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9672 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.43885	SlogP: 4.89747	Reactive groups: 0

Topological Properties
Globularity: 0.0273984	Sterimol/B1: 2.92046	Sterimol/B2: 4.10959	Sterimol/B3: 4.39759
Sterimol/B4: 5.27514	Sterimol/L: 20.2993

Surface and Volume Properties
Accessible surface: 629.32	Positive charged surface: 366.216	Negative charged surface: 257.926	Volume: 344
Hydrophobic surface: 538.239	Hydrophilic surface: 91.081

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.