MMsINC Database Search


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

MMsINC code: MMs02526124

Type: Tautomer
Formula: C₁₉H₂₁N₇

SMILES:

n1cnc2n(ncc2c1NCCCn1ccnc1)-c1ccc(cc1C)C

InChI:

InChI=1/C19H21N7/c1-14-4-5-17(15(2)10-14)26-19-16(11-24-26)18(22-12-23-19)21-6-3-8-25-9-7-20-13-25/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.769 kcal/mol

Physical Properties
Molecular Weight: 347.426 g/mol	logS: -4.28928	SlogP: 3.39744	Reactive groups: 0

Topological Properties
Globularity: 0.0238251	Sterimol/B1: 3.27485	Sterimol/B2: 3.45957	Sterimol/B3: 4.34499
Sterimol/B4: 5.03068	Sterimol/L: 20.9958

Surface and Volume Properties
Accessible surface: 641.032	Positive charged surface: 472.001	Negative charged surface: 164.677	Volume: 344.125
Hydrophobic surface: 524.61	Hydrophilic surface: 116.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02526123
NIH-ZINC03912193