MMsINC Database Search


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

MMsINC code: MMs01185540

Type: Tautomer
Formula: C₁₆H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)CN(C)C

InChI:

InChI=1/C16H22N4O3/c1-4-20-13-6-5-11(16(22)23)9-12(13)18-14(20)7-8-17-15(21)10-19(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8038 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -1.93251	SlogP: 1.24107	Reactive groups: 0

Topological Properties
Globularity: 0.046297	Sterimol/B1: 2.29947	Sterimol/B2: 2.51579	Sterimol/B3: 4.91511
Sterimol/B4: 7.43876	Sterimol/L: 19.2267

Surface and Volume Properties
Accessible surface: 593.331	Positive charged surface: 437.465	Negative charged surface: 155.867	Volume: 309.625
Hydrophobic surface: 402.948	Hydrophilic surface: 190.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs01185539
COMGENEX-ZINC06690250