MMsINC Database Search


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

MMsINC code: MMs01174471

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O=C(N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C20H24N4O3/c1-14(2)24(20(27)16-8-10-21-11-9-16)13-19(26)22-12-18(25)23-17-6-4-15(3)5-7-17/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=307.723 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -3.46422	SlogP: 1.99552	Reactive groups: 0

Topological Properties
Globularity: 0.0380808	Sterimol/B1: 3.88217	Sterimol/B2: 4.01349	Sterimol/B3: 4.02568
Sterimol/B4: 5.50791	Sterimol/L: 20.0384

Surface and Volume Properties
Accessible surface: 648.296	Positive charged surface: 436.023	Negative charged surface: 212.273	Volume: 353.75
Hydrophobic surface: 479.991	Hydrophilic surface: 168.305

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.