MMsINC Database Search


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

MMsINC code: MMs00947255

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1)c1cc(ccc1)C

InChI:

InChI=1/C23H27N3O2/c1-5-26(6-2)22-13-17(4)20-14-18(10-11-21(20)25-22)24-23(27)15-28-19-9-7-8-16(3)12-19/h7-14H,5-6,15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.384 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.86116	SlogP: 4.71534	Reactive groups: 0

Topological Properties
Globularity: 0.0176579	Sterimol/B1: 2.31115	Sterimol/B2: 2.41698	Sterimol/B3: 4.05178
Sterimol/B4: 7.73023	Sterimol/L: 20.5959

Surface and Volume Properties
Accessible surface: 705.73	Positive charged surface: 464.441	Negative charged surface: 236.394	Volume: 387
Hydrophobic surface: 578.201	Hydrophilic surface: 127.529

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.