MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC05429290

MMsINC code: MMs00475349

Type: Ionized
Formula: C₂₄H₃₂N₃O₃+

SMILES:

O(C(=O)C(NC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C(C)C)C

InChI:

InChI=1/C24H31N3O3/c1-18(2)21(23(28)30-3)25-24(29)27-16-14-26(15-17-27)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-22H,14-17H2,1-3H3,(H,25,29)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -4.1954	SlogP: 1.9792	Reactive groups: 0

Topological Properties
Globularity: 0.113476	Sterimol/B1: 3.10667	Sterimol/B2: 5.13108	Sterimol/B3: 6.49973
Sterimol/B4: 6.61152	Sterimol/L: 18.2761

Surface and Volume Properties
Accessible surface: 728.928	Positive charged surface: 505.327	Negative charged surface: 223.601	Volume: 423.625
Hydrophobic surface: 619.268	Hydrophilic surface: 109.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00475348
AURORAFEINCHEMIE-ZINC05429290