MMsINC Database Search


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

MMsINC code: MMs01962449

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n1cnc2n(Cc3ccccc3)c(C)c(c2c1-n1nc(cc1C)C)C

InChI:

InChI=1/C20H21N5/c1-13-10-14(2)25(23-13)20-18-15(3)16(4)24(19(18)21-12-22-20)11-17-8-6-5-7-9-17/h5-10,12H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0979 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -5.04242	SlogP: 4.16538	Reactive groups: 0

Topological Properties
Globularity: 0.126443	Sterimol/B1: 2.33568	Sterimol/B2: 2.54519	Sterimol/B3: 5.60558
Sterimol/B4: 7.71921	Sterimol/L: 15.1415

Surface and Volume Properties
Accessible surface: 582.503	Positive charged surface: 370.376	Negative charged surface: 207.132	Volume: 339
Hydrophobic surface: 509.314	Hydrophilic surface: 73.189

Pharmacophoric Properties
Hydrogen bond donors: 0	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.