MMsINC Database Search


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MMsINC code: MMs00641972

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(Cc1nc2c(n1CCC1CCCCC1)cccc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.321 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -6.40211	SlogP: 6.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0980025	Sterimol/B1: 2.84405	Sterimol/B2: 4.5223	Sterimol/B3: 4.78914
Sterimol/B4: 8.9081	Sterimol/L: 17.7765

Surface and Volume Properties
Accessible surface: 661.915	Positive charged surface: 467.406	Negative charged surface: 194.509	Volume: 376.375
Hydrophobic surface: 618.163	Hydrophilic surface: 43.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.