MMsINC Database Search


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MMsINC code: MMs01178487

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

o1cccc1CN(C(=O)CCc1cccnc1)CCCc1ccccc1

InChI:

InChI=1/C22H24N2O2/c25-22(13-12-20-9-4-14-23-17-20)24(18-21-11-6-16-26-21)15-5-10-19-7-2-1-3-8-19/h1-4,6-9,11,14,16-17H,5,10,12-13,15,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8071 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -3.66088	SlogP: 4.53514	Reactive groups: 0

Topological Properties
Globularity: 0.0596803	Sterimol/B1: 2.92781	Sterimol/B2: 3.28812	Sterimol/B3: 4.2565
Sterimol/B4: 9.15053	Sterimol/L: 17.928

Surface and Volume Properties
Accessible surface: 656.687	Positive charged surface: 406.038	Negative charged surface: 250.649	Volume: 361.875
Hydrophobic surface: 600.426	Hydrophilic surface: 56.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.