MMsINC Database Search


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

MMsINC code: MMs00916841

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCn1c2c(nc1NC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C20H22N4O2/c25-19(16-6-2-1-3-7-16)22-20-21-17-8-4-5-9-18(17)24(20)11-10-23-12-14-26-15-13-23/h1-9H,10-15H2,(H,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3272 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.4353	SlogP: 1.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0712258	Sterimol/B1: 3.27629	Sterimol/B2: 3.39196	Sterimol/B3: 5.56553
Sterimol/B4: 8.63546	Sterimol/L: 14.8574

Surface and Volume Properties
Accessible surface: 629.72	Positive charged surface: 417.632	Negative charged surface: 212.088	Volume: 351.125
Hydrophobic surface: 526.013	Hydrophilic surface: 103.707

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:

MMs00916840
CHEMDIV-ZINC03832994