MMsINC Database Search


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

MMsINC code: MMs03197484

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(C(CC)C)CCC(=O)Nc1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C19H24N4O2/c1-4-15(3)23(19(25)17-13-20-10-11-21-17)12-9-18(24)22-16-7-5-14(2)6-8-16/h5-8,10-11,13,15H,4,9,12H2,1-3H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.916 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.27012	SlogP: 3.05452	Reactive groups: 0

Topological Properties
Globularity: 0.0890475	Sterimol/B1: 2.39029	Sterimol/B2: 2.47633	Sterimol/B3: 5.94779
Sterimol/B4: 8.75997	Sterimol/L: 16.1891

Surface and Volume Properties
Accessible surface: 604.669	Positive charged surface: 428.895	Negative charged surface: 175.775	Volume: 341
Hydrophobic surface: 496.298	Hydrophilic surface: 108.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.