MMsINC Database Search


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

MMsINC code: MMs01059023

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)CC)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H27N5O/c1-3-20-24-19-6-5-11-23-22(19)27(20)18-9-7-17(8-10-18)16-21(28)26-14-12-25(4-2)13-15-26/h5-11H,3-4,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.185 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -4.17098	SlogP: 2.68944	Reactive groups: 0

Topological Properties
Globularity: 0.0380288	Sterimol/B1: 2.53242	Sterimol/B2: 3.45114	Sterimol/B3: 4.02666
Sterimol/B4: 9.06721	Sterimol/L: 20.394

Surface and Volume Properties
Accessible surface: 685.7	Positive charged surface: 517.525	Negative charged surface: 168.175	Volume: 380.75
Hydrophobic surface: 581.338	Hydrophilic surface: 104.362

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

MMs01059024
CHEMDIV-ZINC06900977