MMsINC Database Search


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

MMsINC code: MMs01192130

Type: Ionized
Formula: C₁₇H₂₃N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(C)C)CCNC(=O)NC(C)C

InChI:

InChI=1/C17H24N4O3/c1-10(2)19-17(24)18-8-7-15-20-13-9-12(16(22)23)5-6-14(13)21(15)11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)(H2,18,19,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.890155 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.11792	SlogP: 1.32627	Reactive groups: 1

Topological Properties
Globularity: 0.0518977	Sterimol/B1: 2.39782	Sterimol/B2: 4.35941	Sterimol/B3: 4.74402
Sterimol/B4: 5.07596	Sterimol/L: 18.8654

Surface and Volume Properties
Accessible surface: 605.501	Positive charged surface: 388.077	Negative charged surface: 217.424	Volume: 327.875
Hydrophobic surface: 367.15	Hydrophilic surface: 238.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01192129
COMGENEX-ZINC06712863