MMsINC Database Search


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MMsINC code: MMs01060183

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

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

InChI:

InChI=1/C23H28N2O2/c1-16-7-5-8-19(13-16)15-25-18(3)17(2)21-14-20(9-10-22(21)25)23(26)24-11-6-12-27-4/h5,7-10,13-14H,6,11-12,15H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8807 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.77501	SlogP: 4.64756	Reactive groups: 0

Topological Properties
Globularity: 0.0393958	Sterimol/B1: 2.45974	Sterimol/B2: 3.84087	Sterimol/B3: 5.34993
Sterimol/B4: 8.1048	Sterimol/L: 20.8236

Surface and Volume Properties
Accessible surface: 691.175	Positive charged surface: 466.872	Negative charged surface: 218.935	Volume: 382.75
Hydrophobic surface: 623.377	Hydrophilic surface: 67.798

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.