MMsINC Database Search


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

MMsINC code: MMs01005898

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(CCNC(=O)CCc1nc2cccnc2n1-c1ccccc1)C

InChI:

InChI=1/C18H20N4O2/c1-24-13-12-19-17(23)10-9-16-21-15-8-5-11-20-18(15)22(16)14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6118 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.56535	SlogP: 2.11567	Reactive groups: 0

Topological Properties
Globularity: 0.115083	Sterimol/B1: 2.19665	Sterimol/B2: 5.45042	Sterimol/B3: 6.00501
Sterimol/B4: 6.4661	Sterimol/L: 16.9808

Surface and Volume Properties
Accessible surface: 616.18	Positive charged surface: 451.278	Negative charged surface: 164.902	Volume: 320.5
Hydrophobic surface: 530.954	Hydrophilic surface: 85.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.