MMsINC Database Search


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

MMsINC code: MMs01186016

Type: Neutral
Formula: C₁₆H₂₂N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.85769 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -2.40482	SlogP: 2.27247	Reactive groups: 1

Topological Properties
Globularity: 0.0397124	Sterimol/B1: 2.23939	Sterimol/B2: 4.25509	Sterimol/B3: 4.58725
Sterimol/B4: 5.65424	Sterimol/L: 20.6929

Surface and Volume Properties
Accessible surface: 597.386	Positive charged surface: 410.85	Negative charged surface: 186.536	Volume: 310.125
Hydrophobic surface: 358.893	Hydrophilic surface: 238.493

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

MMs01186017
COMGENEX-ZINC06690583