MMsINC Database Search


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

MMsINC code: MMs00846730

Type: Ionized
Formula: C₁₉H₂₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O2/c24-18(13-23-9-11-25-12-10-23)20-15-7-5-14(6-8-15)19-21-16-3-1-2-4-17(16)22-19/h1-8H,9-13H2,(H,20,24)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1189 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.85731	SlogP: 1.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0206147	Sterimol/B1: 3.55371	Sterimol/B2: 3.64895	Sterimol/B3: 4.24499
Sterimol/B4: 4.63469	Sterimol/L: 20.9738

Surface and Volume Properties
Accessible surface: 620.779	Positive charged surface: 424.553	Negative charged surface: 196.226	Volume: 331.25
Hydrophobic surface: 509.354	Hydrophilic surface: 111.425

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00846729
CHEMDIV-ZINC00255840