MMsINC Database Search


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

MMsINC code: MMs01881620

Type: Ionized
Formula: C₂₁H₂₄N₃O₃+

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CC[NH+](C)C)C1=O)c1ncccc1

InChI:

InChI=1/C21H23N3O3/c1-14-7-9-15(10-8-14)19(25)17-18(16-6-4-5-11-22-16)24(13-12-23(2)3)21(27)20(17)26/h4-11,18,26H,12-13H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1518 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -3.1048	SlogP: 1.20832	Reactive groups: 1

Topological Properties
Globularity: 0.189194	Sterimol/B1: 2.45792	Sterimol/B2: 2.75936	Sterimol/B3: 7.7503
Sterimol/B4: 8.55972	Sterimol/L: 16.1399

Surface and Volume Properties
Accessible surface: 643.398	Positive charged surface: 458.681	Negative charged surface: 184.717	Volume: 364.625
Hydrophobic surface: 478.462	Hydrophilic surface: 164.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01881612
IBS-ZINC04137420