MMsINC Database Search


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MMsINC code: MMs01050337

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C23H26N2O2/c1-16(2)13-21(25-15-19-9-5-6-10-20(19)22(25)26)23(27)24-12-11-17-7-3-4-8-18(17)14-24/h3-10,16,21H,11-15H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.635 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.12519	SlogP: 4.17477	Reactive groups: 0

Topological Properties
Globularity: 0.120812	Sterimol/B1: 2.34867	Sterimol/B2: 2.57537	Sterimol/B3: 5.69442
Sterimol/B4: 8.36584	Sterimol/L: 17.2989

Surface and Volume Properties
Accessible surface: 619.252	Positive charged surface: 388.392	Negative charged surface: 230.86	Volume: 368.875
Hydrophobic surface: 534.776	Hydrophilic surface: 84.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.