MMsINC Database Search


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

MMsINC code: MMs00381325

Type: Ionized
Formula: C₁₉H₃₁N₆O+

SMILES:

O(C)c1ccccc1C(N1CC[NH+](CC1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C19H30N6O/c1-6-23-11-13-24(14-12-23)17(15-9-7-8-10-16(15)26-5)18-20-21-22-25(18)19(2,3)4/h7-10,17H,6,11-14H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9977 kcal/mol

Physical Properties
Molecular Weight: 359.498 g/mol	logS: -2.0822	SlogP: 1.1535	Reactive groups: 0

Topological Properties
Globularity: 0.226409	Sterimol/B1: 4.33402	Sterimol/B2: 4.90382	Sterimol/B3: 5.69652
Sterimol/B4: 6.92035	Sterimol/L: 15.2386

Surface and Volume Properties
Accessible surface: 625.475	Positive charged surface: 458.643	Negative charged surface: 134.35	Volume: 373.875
Hydrophobic surface: 517.706	Hydrophilic surface: 107.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00381324
ASINEX-ZINC04850197