MMsINC Database Search


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

MMsINC code: MMs01745063

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O1C(CN(CC1C)c1nc(nc2c1cccc2)-c1ccncc1)C

InChI:

InChI=1/C19H20N4O/c1-13-11-23(12-14(2)24-13)19-16-5-3-4-6-17(16)21-18(22-19)15-7-9-20-10-8-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.961 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -4.74651	SlogP: 3.3054	Reactive groups: 0

Topological Properties
Globularity: 0.131103	Sterimol/B1: 2.4612	Sterimol/B2: 3.39622	Sterimol/B3: 5.89958
Sterimol/B4: 9.40078	Sterimol/L: 14.6532

Surface and Volume Properties
Accessible surface: 570.128	Positive charged surface: 391.377	Negative charged surface: 168.493	Volume: 316.125
Hydrophobic surface: 469.348	Hydrophilic surface: 100.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.