MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01059984

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(C)c1ccc(OC)cc1CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C23H28N2O3/c1-6-25-16(3)15(2)20-14-18(7-9-21(20)25)23(26)24-12-11-17-13-19(27-4)8-10-22(17)28-5/h7-10,13-14H,6,11-12H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1585 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.44612	SlogP: 4.53411	Reactive groups: 0

Topological Properties
Globularity: 0.0660893	Sterimol/B1: 2.22486	Sterimol/B2: 4.69994	Sterimol/B3: 4.87291
Sterimol/B4: 7.53444	Sterimol/L: 20.3032

Surface and Volume Properties
Accessible surface: 707.326	Positive charged surface: 494.127	Negative charged surface: 207.229	Volume: 391
Hydrophobic surface: 623.566	Hydrophilic surface: 83.76

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.