MMsINC Database Search


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MMsINC code: MMs01050339

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.622 kcal/mol

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

Topological Properties
Globularity: 0.0949304	Sterimol/B1: 2.44608	Sterimol/B2: 2.98062	Sterimol/B3: 4.74267
Sterimol/B4: 8.35731	Sterimol/L: 17.6676

Surface and Volume Properties
Accessible surface: 616.659	Positive charged surface: 399.805	Negative charged surface: 216.854	Volume: 362.875
Hydrophobic surface: 535.199	Hydrophilic surface: 81.46

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.