MMsINC Database Search


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

MMsINC code: MMs01707929

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H21N5O2/c1-2-27-20(26)25-12-10-24(11-13-25)19-16-7-3-4-8-17(16)22-18(23-19)15-6-5-9-21-14-15/h3-9,14H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.391 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.42006	SlogP: 2.9703	Reactive groups: 0

Topological Properties
Globularity: 0.0674597	Sterimol/B1: 2.06372	Sterimol/B2: 5.44675	Sterimol/B3: 5.96097
Sterimol/B4: 8.0402	Sterimol/L: 16.6517

Surface and Volume Properties
Accessible surface: 637.628	Positive charged surface: 459.143	Negative charged surface: 170.391	Volume: 347.375
Hydrophobic surface: 528.214	Hydrophilic surface: 109.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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.