MMsINC Database Search


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MMsINC code: MMs02020868

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N2O/c1-14-7-9-17(11-15(14)2)22(25)23-13-16-8-10-21-19(12-16)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5764 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.62546	SlogP: 4.85988	Reactive groups: 0

Topological Properties
Globularity: 0.066884	Sterimol/B1: 2.43019	Sterimol/B2: 2.63243	Sterimol/B3: 5.03518
Sterimol/B4: 6.88221	Sterimol/L: 18.531

Surface and Volume Properties
Accessible surface: 628.083	Positive charged surface: 414.894	Negative charged surface: 208.104	Volume: 342.125
Hydrophobic surface: 553.219	Hydrophilic surface: 74.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.