MMsINC Database Search


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

MMsINC code: MMs00921115

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C21H21N5/c1-13-5-7-18(15(3)9-13)25-20-17-11-24-26(21(17)23-12-22-20)19-8-6-14(2)10-16(19)4/h5-12H,1-4H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.036 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.25319	SlogP: 4.79278	Reactive groups: 0

Topological Properties
Globularity: 0.0382098	Sterimol/B1: 3.03269	Sterimol/B2: 3.47687	Sterimol/B3: 3.92278
Sterimol/B4: 6.08215	Sterimol/L: 19.5015

Surface and Volume Properties
Accessible surface: 624.236	Positive charged surface: 404.48	Negative charged surface: 214.912	Volume: 347.375
Hydrophobic surface: 563.445	Hydrophilic surface: 60.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.