MMsINC Database Search


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

MMsINC code: MMs00546901

Type: Ionized
Formula: C₂₂H₂₄N₃O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O4/c1-15-2-5-17(6-3-15)25-21(27)18-7-4-16(14-19(18)22(25)28)20(26)23-8-9-24-10-12-29-13-11-24/h2-7,14H,8-13H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.996 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.54362	SlogP: 0.44052	Reactive groups: 0

Topological Properties
Globularity: 0.0167596	Sterimol/B1: 3.26834	Sterimol/B2: 3.38944	Sterimol/B3: 3.69361
Sterimol/B4: 5.89481	Sterimol/L: 22.5055

Surface and Volume Properties
Accessible surface: 694.431	Positive charged surface: 473.036	Negative charged surface: 221.395	Volume: 376.5
Hydrophobic surface: 542.825	Hydrophilic surface: 151.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00546900
CHEMBLOCK-ZINC04258752