MMsINC Database Search


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

MMsINC code: MMs01192658

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C1CC1)CCNC(=O)NC(C)C

InChI:

InChI=1/C17H22N4O3/c1-10(2)19-17(24)18-8-7-15-20-13-9-11(16(22)23)3-6-14(13)21(15)12-4-5-12/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,22,23)(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2086 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -2.75543	SlogP: 2.41497	Reactive groups: 1

Topological Properties
Globularity: 0.0372695	Sterimol/B1: 2.81229	Sterimol/B2: 4.04082	Sterimol/B3: 5.19499
Sterimol/B4: 5.52958	Sterimol/L: 19.2272

Surface and Volume Properties
Accessible surface: 616.144	Positive charged surface: 413.328	Negative charged surface: 202.816	Volume: 319.375
Hydrophobic surface: 363.608	Hydrophilic surface: 252.536

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

Ions/Tautomers related molecules

MMs01192659
COMGENEX-ZINC06721999