MMsINC Database Search


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

MMsINC code: MMs01058973

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(CCCNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1)C

InChI:

InChI=1/C19H22N4O2/c1-14-22-17-5-3-10-21-19(17)23(14)16-8-6-15(7-9-16)13-18(24)20-11-4-12-25-2/h3,5-10H,4,11-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4728 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.04567	SlogP: 2.42409	Reactive groups: 0

Topological Properties
Globularity: 0.0285685	Sterimol/B1: 1.969	Sterimol/B2: 2.96485	Sterimol/B3: 4.33845
Sterimol/B4: 8.32421	Sterimol/L: 20.8966

Surface and Volume Properties
Accessible surface: 649.291	Positive charged surface: 481.862	Negative charged surface: 167.428	Volume: 337.5
Hydrophobic surface: 561.356	Hydrophilic surface: 87.935

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.