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MMsINC code: MMs01966606

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCn1c2ncnc(NCc3ccccc3)c2c(C)c1C

InChI:

InChI=1/C21H27N5O/c1-16-17(2)26(9-8-25-10-12-27-13-11-25)21-19(16)20(23-15-24-21)22-14-18-6-4-3-5-7-18/h3-7,15H,8-14H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8447 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.22317	SlogP: 2.10814	Reactive groups: 0

Topological Properties
Globularity: 0.0446712	Sterimol/B1: 2.96547	Sterimol/B2: 3.79241	Sterimol/B3: 3.79573
Sterimol/B4: 7.25746	Sterimol/L: 19.8863

Surface and Volume Properties
Accessible surface: 671.203	Positive charged surface: 503.502	Negative charged surface: 162.345	Volume: 377
Hydrophobic surface: 571.577	Hydrophilic surface: 99.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01966605
IBS-ZINC06719490