MMsINC Database Search


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

MMsINC code: MMs00415523

Type: Ionized
Formula: C₂₀H₂₈N₇O+

SMILES:

O1CC[NH+](CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)CCC

InChI:

InChI=1/C20H27N7O/c1-2-6-17-22-19(21-9-10-26-11-13-28-14-12-26)18-20(23-17)27(25-24-18)15-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9936 kcal/mol

Physical Properties
Molecular Weight: 382.492 g/mol	logS: -3.46791	SlogP: 0.81547	Reactive groups: 0

Topological Properties
Globularity: 0.0732852	Sterimol/B1: 1.969	Sterimol/B2: 4.18621	Sterimol/B3: 4.25363
Sterimol/B4: 9.63996	Sterimol/L: 18.1283

Surface and Volume Properties
Accessible surface: 698.105	Positive charged surface: 526.095	Negative charged surface: 172.011	Volume: 383
Hydrophobic surface: 539.338	Hydrophilic surface: 158.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00415522
ASINEX-ZINC04966718