MMsINC Database Search


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

MMsINC code: MMs01938050

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O1CCN(CC1)CCCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C22H29N5O/c1-17-18(2)27(15-19-7-4-3-5-8-19)22-20(17)21(24-16-25-22)23-9-6-10-26-11-13-28-14-12-26/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2433 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.44933	SlogP: 3.49704	Reactive groups: 0

Topological Properties
Globularity: 0.050215	Sterimol/B1: 2.72505	Sterimol/B2: 3.77573	Sterimol/B3: 4.35811
Sterimol/B4: 7.48837	Sterimol/L: 19.6697

Surface and Volume Properties
Accessible surface: 686.128	Positive charged surface: 526.521	Negative charged surface: 153.801	Volume: 389.375
Hydrophobic surface: 598.01	Hydrophilic surface: 88.118

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:

Ions/Tautomers related molecules

MMs01938051
IBS-ZINC05307930