MMsINC Database Search


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

MMsINC code: MMs01970238

Type: Ionized
Formula: C₂₄H₂₈NO₃+

SMILES:

O1c2c(ccc(OCC[NH+]3CCC(CC3)C)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C24H27NO3/c1-17-10-12-25(13-11-17)14-15-27-20-8-9-21-22(16-20)28-18(2)23(24(21)26)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.273 kcal/mol

Physical Properties
Molecular Weight: 378.492 g/mol	logS: -5.75869	SlogP: 3.3865	Reactive groups: 1

Topological Properties
Globularity: 0.0516714	Sterimol/B1: 2.56939	Sterimol/B2: 2.7116	Sterimol/B3: 5.29174
Sterimol/B4: 7.08905	Sterimol/L: 20.0252

Surface and Volume Properties
Accessible surface: 692.503	Positive charged surface: 489.78	Negative charged surface: 202.723	Volume: 387
Hydrophobic surface: 620.374	Hydrophilic surface: 72.129

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

Parent related molecule:

MMs01970237
IBS-ZINC06759870