MMsINC Database Search


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

MMsINC code: MMs01229354

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

Oc1cc(Nc2nc(N3CCCCC3)c3c(n2)cccc3)ccc1

InChI:

InChI=1/C19H20N4O/c24-15-8-6-7-14(13-15)20-19-21-17-10-3-2-9-16(17)18(22-19)23-11-4-1-5-12-23/h2-3,6-10,13,24H,1,4-5,11-12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4102 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.98735	SlogP: 4.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0734137	Sterimol/B1: 2.69975	Sterimol/B2: 3.17912	Sterimol/B3: 4.20312
Sterimol/B4: 8.48631	Sterimol/L: 16.0251

Surface and Volume Properties
Accessible surface: 579.957	Positive charged surface: 397.589	Negative charged surface: 178.721	Volume: 313.125
Hydrophobic surface: 472.818	Hydrophilic surface: 107.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.