MMsINC Database Search


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

MMsINC code: MMs00366965

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1cccnc1)C(C)C

InChI:

InChI=1/C20H20N4O2/c1-12(2)26-19(25)17-13(3)22-20-23-15-8-4-5-9-16(15)24(20)18(17)14-7-6-10-21-11-14/h4-12,18H,1-3H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7939 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.4063	SlogP: 3.7673	Reactive groups: 0

Topological Properties
Globularity: 0.121976	Sterimol/B1: 2.1619	Sterimol/B2: 4.15156	Sterimol/B3: 4.16864
Sterimol/B4: 9.12348	Sterimol/L: 15.9991

Surface and Volume Properties
Accessible surface: 572.587	Positive charged surface: 362.803	Negative charged surface: 209.784	Volume: 339
Hydrophobic surface: 434.853	Hydrophilic surface: 137.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.