MMsINC Database Search


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MMsINC code: MMs01060188

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1

InChI:

InChI=1/C23H26N2O2/c1-16-5-4-6-19(13-16)15-25-18(3)17(2)21-14-20(7-8-22(21)25)23(26)24-9-11-27-12-10-24/h4-8,13-14H,9-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.408 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.61609	SlogP: 4.35366	Reactive groups: 0

Topological Properties
Globularity: 0.064026	Sterimol/B1: 2.45957	Sterimol/B2: 5.16749	Sterimol/B3: 5.18437
Sterimol/B4: 5.37417	Sterimol/L: 18.4054

Surface and Volume Properties
Accessible surface: 636.448	Positive charged surface: 424.838	Negative charged surface: 206.409	Volume: 370.5
Hydrophobic surface: 574.388	Hydrophilic surface: 62.06

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.