MMsINC Database Search


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

MMsINC code: MMs01060884

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1N(C=Cc2nc(C)c(cc12)C(=O)NC1CCCCC1)Cc1cccnc1

InChI:

InChI=1/C22H24N4O2/c1-15-18(21(27)25-17-7-3-2-4-8-17)12-19-20(24-15)9-11-26(22(19)28)14-16-6-5-10-23-13-16/h5-6,9-13,17H,2-4,7-8,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9036 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -3.15519	SlogP: 3.74062	Reactive groups: 0

Topological Properties
Globularity: 0.0525899	Sterimol/B1: 2.48735	Sterimol/B2: 2.79722	Sterimol/B3: 4.87972
Sterimol/B4: 9.2377	Sterimol/L: 18.0229

Surface and Volume Properties
Accessible surface: 652.356	Positive charged surface: 465.918	Negative charged surface: 186.439	Volume: 365.75
Hydrophobic surface: 560.106	Hydrophilic surface: 92.25

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.