MMsINC Database Search


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

MMsINC code: MMs00870940

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)Cc1ccc(OC)cc1)c2C

InChI:

InChI=1/C24H21NO4/c1-15-22-17(11-21-19-5-3-4-6-20(19)24(26)29-23(15)21)13-25(14-28-22)12-16-7-9-18(27-2)10-8-16/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.502 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.44648	SlogP: 5.08812	Reactive groups: 0

Topological Properties
Globularity: 0.0611799	Sterimol/B1: 2.01974	Sterimol/B2: 3.40265	Sterimol/B3: 4.56447
Sterimol/B4: 7.95058	Sterimol/L: 20.1198

Surface and Volume Properties
Accessible surface: 642.732	Positive charged surface: 414.397	Negative charged surface: 218.484	Volume: 368.375
Hydrophobic surface: 550.26	Hydrophilic surface: 92.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.