MMsINC Database Search


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MMsINC code: MMs00534163

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(C(=O)NCc1ccccc1)c1c2c(n(c1)CCCCC)cccc2

InChI:

InChI=1/C22H24N2O2/c1-2-3-9-14-24-16-19(18-12-7-8-13-20(18)24)21(25)22(26)23-15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0873 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.37359	SlogP: 4.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0382865	Sterimol/B1: 2.281	Sterimol/B2: 3.47104	Sterimol/B3: 3.99242
Sterimol/B4: 10.1572	Sterimol/L: 20.1058

Surface and Volume Properties
Accessible surface: 669.763	Positive charged surface: 412.019	Negative charged surface: 252.335	Volume: 358.625
Hydrophobic surface: 556.74	Hydrophilic surface: 113.023

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.