MMsINC Database Search


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MMsINC code: MMs01778275

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1C)CCCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.197 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.57738	SlogP: 4.27302	Reactive groups: 0

Topological Properties
Globularity: 0.137002	Sterimol/B1: 2.18434	Sterimol/B2: 3.62299	Sterimol/B3: 5.35898
Sterimol/B4: 8.22644	Sterimol/L: 15.4228

Surface and Volume Properties
Accessible surface: 617.049	Positive charged surface: 386.013	Negative charged surface: 231.036	Volume: 350.875
Hydrophobic surface: 517.483	Hydrophilic surface: 99.566

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.