MMsINC Database Search


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

MMsINC code: MMs01753095

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C19H22N6O/c1-13-7-9-15(10-8-13)25-18-16(11-22-25)17(20-12-21-18)23-24-19(26)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,24,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2457 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -5.59191	SlogP: 3.14732	Reactive groups: 0

Topological Properties
Globularity: 0.0138239	Sterimol/B1: 2.95586	Sterimol/B2: 3.02976	Sterimol/B3: 3.64238
Sterimol/B4: 5.00161	Sterimol/L: 20.9001

Surface and Volume Properties
Accessible surface: 637.243	Positive charged surface: 440.089	Negative charged surface: 191.184	Volume: 340.875
Hydrophobic surface: 511.849	Hydrophilic surface: 125.394

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.