MMsINC Database Search


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

MMsINC code: MMs01902730

Type: Ionized
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O(C)c1cc2c([nH]cc2C(O)CN2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C17H25N3O2/c1-3-19-6-8-20(9-7-19)12-17(21)15-11-18-16-5-4-13(22-2)10-14(15)16/h4-5,10-11,17-18,21H,3,6-9,12H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1952 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -1.74362	SlogP: 0.5258	Reactive groups: 0

Topological Properties
Globularity: 0.0499788	Sterimol/B1: 3.01906	Sterimol/B2: 3.82325	Sterimol/B3: 4.08567
Sterimol/B4: 7.33183	Sterimol/L: 16.6275

Surface and Volume Properties
Accessible surface: 578.664	Positive charged surface: 449.509	Negative charged surface: 125.244	Volume: 314
Hydrophobic surface: 444.047	Hydrophilic surface: 134.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01902729
IBS-ZINC04863181