MMsINC Database Search


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

MMsINC code: MMs01838079

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-2-3-13-26-22-18(14-16-9-7-8-12-19(16)23-22)21(25-26)24-20(27)15-28-17-10-5-4-6-11-17/h4-12,14H,2-3,13,15H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8067 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.78948	SlogP: 4.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0208624	Sterimol/B1: 2.11644	Sterimol/B2: 2.38423	Sterimol/B3: 4.34685
Sterimol/B4: 12.0872	Sterimol/L: 19.1552

Surface and Volume Properties
Accessible surface: 688.807	Positive charged surface: 434.315	Negative charged surface: 244.655	Volume: 367.25
Hydrophobic surface: 580.433	Hydrophilic surface: 108.374

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.