MMsINC Database Search


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

MMsINC code: MMs01190428

Type: Neutral
Formula: C₁₉H₂₄N₄O₄

SMILES:

O1CCN(CC1)CCn1c2c(nc1CNC(=O)C1CC1)cc(cc2)C(O)=O

InChI:

InChI=1/C19H24N4O4/c24-18(13-1-2-13)20-12-17-21-15-11-14(19(25)26)3-4-16(15)23(17)6-5-22-7-9-27-10-8-22/h3-4,11,13H,1-2,5-10,12H2,(H,20,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4138 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -2.14417	SlogP: 1.6257	Reactive groups: 0

Topological Properties
Globularity: 0.111654	Sterimol/B1: 3.17216	Sterimol/B2: 4.46866	Sterimol/B3: 5.36357
Sterimol/B4: 8.04673	Sterimol/L: 16.7337

Surface and Volume Properties
Accessible surface: 657.942	Positive charged surface: 461.003	Negative charged surface: 196.939	Volume: 354.25
Hydrophobic surface: 433.047	Hydrophilic surface: 224.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.