MMsINC Database Search


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

MMsINC code: MMs01979820

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O=C(N1CCN(CC1C)C(=O)c1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H28N2O2/c1-15-6-8-20(12-17(15)3)22(26)24-10-11-25(19(5)14-24)23(27)21-9-7-16(2)18(4)13-21/h6-9,12-13,19H,10-11,14H2,1-5H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.847 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -5.63123	SlogP: 3.90698	Reactive groups: 0

Topological Properties
Globularity: 0.0411176	Sterimol/B1: 3.44033	Sterimol/B2: 3.45366	Sterimol/B3: 3.73589
Sterimol/B4: 5.20493	Sterimol/L: 18.888

Surface and Volume Properties
Accessible surface: 644.591	Positive charged surface: 414.052	Negative charged surface: 230.539	Volume: 370.75
Hydrophobic surface: 572.849	Hydrophilic surface: 71.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.