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MMsINC code: MMs01969851

Type: Ionized
Formula: C₂₂H₃₀N₅O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6314 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -4.28464	SlogP: 1.88421	Reactive groups: 0

Topological Properties
Globularity: 0.0182557	Sterimol/B1: 2.41486	Sterimol/B2: 2.96134	Sterimol/B3: 3.29188
Sterimol/B4: 8.0519	Sterimol/L: 21.8801

Surface and Volume Properties
Accessible surface: 699.353	Positive charged surface: 530.307	Negative charged surface: 163.928	Volume: 395.25
Hydrophobic surface: 598.74	Hydrophilic surface: 100.613

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:

MMs01969850
IBS-ZINC06759568