MMsINC Database Search


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MMsINC code: MMs01047658

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CCCNC(=O)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2)C

InChI:

InChI=1/C23H28N2O2/c1-18-8-10-19(11-9-18)16-25-17-20(21-6-3-4-7-22(21)25)12-13-23(26)24-14-5-15-27-2/h3-4,6-11,17H,5,12-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7288 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.24454	SlogP: 4.34969	Reactive groups: 0

Topological Properties
Globularity: 0.0337855	Sterimol/B1: 2.12065	Sterimol/B2: 2.91359	Sterimol/B3: 5.38668
Sterimol/B4: 8.25441	Sterimol/L: 22.9659

Surface and Volume Properties
Accessible surface: 711.023	Positive charged surface: 497.023	Negative charged surface: 209.182	Volume: 384.375
Hydrophobic surface: 633.559	Hydrophilic surface: 77.464

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.