MMsINC Database Search


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

MMsINC code: MMs03289816

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C(=O)C(N=C(c1ccccc1)c1ccccc1)Cc1[nH]cnc1)C

InChI:

InChI=1/C20H19N3O2/c1-25-20(24)18(12-17-13-21-14-22-17)23-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13-14,18H,12H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.996 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.54714	SlogP: 3.03137	Reactive groups: 0

Topological Properties
Globularity: 0.484337	Sterimol/B1: 2.09082	Sterimol/B2: 4.33348	Sterimol/B3: 6.47165
Sterimol/B4: 8.85437	Sterimol/L: 14.4456

Surface and Volume Properties
Accessible surface: 577.791	Positive charged surface: 391.386	Negative charged surface: 186.405	Volume: 330.5
Hydrophobic surface: 500.15	Hydrophilic surface: 77.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03289817
PUBCHEM-ZINC05502842