MMsINC Database Search


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

MMsINC code: MMs03327470

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(NC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C18H26N4O/c1-18(2,3)21-17-14-6-4-5-7-15(14)19-16(20-17)8-9-22-10-12-23-13-11-22/h4-7H,8-13H2,1-3H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4095 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.2556	SlogP: 1.29777	Reactive groups: 0

Topological Properties
Globularity: 0.083964	Sterimol/B1: 2.45425	Sterimol/B2: 3.00014	Sterimol/B3: 4.80506
Sterimol/B4: 9.29062	Sterimol/L: 14.6884

Surface and Volume Properties
Accessible surface: 595.61	Positive charged surface: 446.542	Negative charged surface: 143.661	Volume: 331.375
Hydrophobic surface: 480.304	Hydrophilic surface: 115.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03327469
PUBCHEM-ZINC05624927