MMsINC Database Search


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MMsINC code: MMs01766291

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1C)CCC)cc(cc2)C

InChI:

InChI=1/C22H24N2O2/c1-4-11-24(22(26)19-8-6-5-7-16(19)3)14-18-13-17-12-15(2)9-10-20(17)23-21(18)25/h5-10,12-13H,4,11,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0517 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.53608	SlogP: 4.19134	Reactive groups: 0

Topological Properties
Globularity: 0.120688	Sterimol/B1: 2.31472	Sterimol/B2: 4.13686	Sterimol/B3: 4.8861
Sterimol/B4: 7.77617	Sterimol/L: 15.4916

Surface and Volume Properties
Accessible surface: 612.743	Positive charged surface: 382.387	Negative charged surface: 230.356	Volume: 354.75
Hydrophobic surface: 514.316	Hydrophilic surface: 98.427

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.