MMsINC Database Search


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

MMsINC code: MMs01604376

Type: Neutral
Formula: C₁₈H₁₉N₄O₃+

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(=O)Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C18H18N4O3/c1-2-25-13-9-7-12(8-10-13)17(24)19-11-16(23)22-18-20-14-5-3-4-6-15(14)21-18/h3-10H,2,11H2,1H3,(H,19,24)(H2,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.01015 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -4.90208	SlogP: 1.7492	Reactive groups: 0

Topological Properties
Globularity: 0.0503073	Sterimol/B1: 2.56456	Sterimol/B2: 3.35362	Sterimol/B3: 4.74999
Sterimol/B4: 7.50344	Sterimol/L: 19.4059

Surface and Volume Properties
Accessible surface: 620.776	Positive charged surface: 412.997	Negative charged surface: 207.779	Volume: 321.875
Hydrophobic surface: 439.591	Hydrophilic surface: 181.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules

MMs01604377
ENAMINE-ZINC05263033