MMsINC Database Search


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

MMsINC code: MMs01015694

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCn1c2ncccc2nc1CCC(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C20H24N4O2/c1-14-6-7-15(2)17(13-14)23-19(25)9-8-18-22-16-5-4-10-21-20(16)24(18)11-12-26-3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9287 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.19974	SlogP: 3.53221	Reactive groups: 0

Topological Properties
Globularity: 0.0707021	Sterimol/B1: 2.47204	Sterimol/B2: 2.55207	Sterimol/B3: 5.48155
Sterimol/B4: 8.98019	Sterimol/L: 18.0344

Surface and Volume Properties
Accessible surface: 649.754	Positive charged surface: 464.742	Negative charged surface: 185.012	Volume: 355
Hydrophobic surface: 578.022	Hydrophilic surface: 71.732

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.