MMsINC Database Search


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

MMsINC code: MMs00177514

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C(=O)C=1C(n2c3c(nc2NC=1C)cccc3)c1ccccc1)CC

InChI:

InChI=1/C20H19N3O2/c1-3-25-19(24)17-13(2)21-20-22-15-11-7-8-12-16(15)23(20)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2644 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.33723	SlogP: 3.9838	Reactive groups: 0

Topological Properties
Globularity: 0.142073	Sterimol/B1: 3.88951	Sterimol/B2: 4.84374	Sterimol/B3: 5.35642
Sterimol/B4: 5.86722	Sterimol/L: 15.8674

Surface and Volume Properties
Accessible surface: 564.98	Positive charged surface: 343.511	Negative charged surface: 221.469	Volume: 324.125
Hydrophobic surface: 457.285	Hydrophilic surface: 107.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.