MMsINC Database Search


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

PUBCHEM-ZINC05985940

MMsINC code: MMs03477971

Type: Ionized
Formula: C₂₁H₂₄N₃O₄+

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCC[NH+](C)C)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,18,25,27H,4,11-12H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.893 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -2.31778	SlogP: 0.9956	Reactive groups: 1

Topological Properties
Globularity: 0.137175	Sterimol/B1: 3.65884	Sterimol/B2: 5.30807	Sterimol/B3: 5.63434
Sterimol/B4: 5.88351	Sterimol/L: 16.2789

Surface and Volume Properties
Accessible surface: 632.744	Positive charged surface: 467.83	Negative charged surface: 164.914	Volume: 370.875
Hydrophobic surface: 401.644	Hydrophilic surface: 231.1

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03477967
PUBCHEM-ZINC05985940