MMsINC Database Search


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

MMsINC code: MMs01193482

Type: Ionized
Formula: C₁₉H₁₉N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)Cc1cccnc1)CNC(=O)CCC

InChI:

InChI=1/C19H20N4O3/c1-2-4-18(24)21-11-17-22-15-9-14(19(25)26)6-7-16(15)23(17)12-13-5-3-8-20-10-13/h3,5-10H,2,4,11-12H2,1H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4204 kcal/mol

Physical Properties
Molecular Weight: 351.386 g/mol	logS: -3.1405	SlogP: 1.7922	Reactive groups: 0

Topological Properties
Globularity: 0.109803	Sterimol/B1: 2.45951	Sterimol/B2: 4.33491	Sterimol/B3: 5.22738
Sterimol/B4: 5.41675	Sterimol/L: 17.4801

Surface and Volume Properties
Accessible surface: 575.671	Positive charged surface: 351.675	Negative charged surface: 223.996	Volume: 335.25
Hydrophobic surface: 375.806	Hydrophilic surface: 199.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01193481
COMGENEX-ZINC06722821