MMsINC Database Search


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MMsINC code: MMs00368776

Type: Ionized
Formula: C₂₂H₃₀N₅O+

SMILES:

O1CC[NH+](CC1)CCn1c2c(nc1NCc1ccc(N(C)C)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2106 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -3.95708	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0754555	Sterimol/B1: 2.2292	Sterimol/B2: 5.29895	Sterimol/B3: 6.6609
Sterimol/B4: 7.28144	Sterimol/L: 17.4961

Surface and Volume Properties
Accessible surface: 709.674	Positive charged surface: 555.329	Negative charged surface: 154.345	Volume: 395.25
Hydrophobic surface: 639.064	Hydrophilic surface: 70.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00368775
ASINEX-ZINC04741714