MMsINC Database Search


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

PUBCHEM-ZINC05650415

MMsINC code: MMs03336669

Type: Ionized
Formula: C₂₃H₃₂N₃O₄+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC

InChI:

InChI=1/C23H31N3O4/c1-4-24-22(27)21(25-23(28)30-17-19-8-6-5-7-9-19)16-18-10-12-20(13-11-18)29-15-14-26(2)3/h5-13,21H,4,14-17H2,1-3H3,(H,24,27)(H,25,28)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7355 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -3.86086	SlogP: 1.44987	Reactive groups: 0

Topological Properties
Globularity: 0.0679896	Sterimol/B1: 2.15168	Sterimol/B2: 3.18558	Sterimol/B3: 4.4859
Sterimol/B4: 14.4981	Sterimol/L: 18.15

Surface and Volume Properties
Accessible surface: 784.594	Positive charged surface: 581.251	Negative charged surface: 203.344	Volume: 427.875
Hydrophobic surface: 617.162	Hydrophilic surface: 167.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03336668
PUBCHEM-ZINC05650415