MMsINC Database Search


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

MMsINC code: MMs02006296

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C17H23N3O3/c21-16-12-15(18-6-7-19-8-10-23-11-9-19)17(22)20(16)13-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9263 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -1.77501	SlogP: -0.9148	Reactive groups: 0

Topological Properties
Globularity: 0.0753037	Sterimol/B1: 2.24697	Sterimol/B2: 2.70932	Sterimol/B3: 5.06828
Sterimol/B4: 8.01264	Sterimol/L: 16.8487

Surface and Volume Properties
Accessible surface: 585.371	Positive charged surface: 434.386	Negative charged surface: 150.985	Volume: 319.5
Hydrophobic surface: 462.378	Hydrophilic surface: 122.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02006295
IFLAB-ZINC03881244