MMsINC Database Search


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

MMsINC code: MMs01855817

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCC

InChI:

InChI=1/C23H24N4O2/c1-4-13-27-22-19(14-17-8-6-7-15(3)20(17)24-22)21(26-27)25-23(28)16-9-11-18(12-10-16)29-5-2/h6-12,14H,4-5,13H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0469 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.7355	SlogP: 5.22032	Reactive groups: 0

Topological Properties
Globularity: 0.0124775	Sterimol/B1: 2.27845	Sterimol/B2: 2.4653	Sterimol/B3: 3.28897
Sterimol/B4: 11.3951	Sterimol/L: 19.9354

Surface and Volume Properties
Accessible surface: 702.445	Positive charged surface: 450.652	Negative charged surface: 241.425	Volume: 385.75
Hydrophobic surface: 582.077	Hydrophilic surface: 120.368

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.