MMsINC Database Search


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

MMsINC code: MMs03786281

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CCCOc1cc(ccc1)C=1NCCN=1)c1cc(ccc1)C=1NCCN=1

InChI:

InChI=1/C21H24N4O2/c1-4-16(20-22-8-9-23-20)14-18(6-1)26-12-3-13-27-19-7-2-5-17(15-19)21-24-10-11-25-21/h1-2,4-7,14-15H,3,8-13H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7504 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.26123	SlogP: 2.2341	Reactive groups: 0

Topological Properties
Globularity: 0.00534219	Sterimol/B1: 2.38335	Sterimol/B2: 2.38598	Sterimol/B3: 2.56423
Sterimol/B4: 6.75707	Sterimol/L: 23.2718

Surface and Volume Properties
Accessible surface: 694.136	Positive charged surface: 515.069	Negative charged surface: 179.067	Volume: 363
Hydrophobic surface: 569.505	Hydrophilic surface: 124.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.