MMsINC Database Search


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

CHEMDIV-ZINC04078218

MMsINC code: MMs00925237

Type: Ionized
Formula: C₂₃H₃₂N₃O₃+

SMILES:

O1CCCC1CNC(=O)C1CC[NH+](CC1)Cc1nc(oc1C)-c1ccccc1C

InChI:

InChI=1/C23H31N3O3/c1-16-6-3-4-8-20(16)23-25-21(17(2)29-23)15-26-11-9-18(10-12-26)22(27)24-14-19-7-5-13-28-19/h3-4,6,8,18-19H,5,7,9-15H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -4.84881	SlogP: 2.31494	Reactive groups: 0

Topological Properties
Globularity: 0.0957361	Sterimol/B1: 2.55735	Sterimol/B2: 4.77301	Sterimol/B3: 6.31968
Sterimol/B4: 7.02692	Sterimol/L: 18.3578

Surface and Volume Properties
Accessible surface: 740.591	Positive charged surface: 550.771	Negative charged surface: 189.82	Volume: 407.75
Hydrophobic surface: 667.57	Hydrophilic surface: 73.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00925236
CHEMDIV-ZINC04078218