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MMsINC code: MMs02536029

Type: Ionized
Formula: C₂₁H₂₅N₆O+

SMILES:

O=C(Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1)c1nccnc1

InChI:

InChI=1/C21H24N6O/c1-3-26-8-10-27(11-9-26)20-12-15(2)17-13-16(4-5-18(17)25-20)24-21(28)19-14-22-6-7-23-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.637 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -2.64219	SlogP: 1.31032	Reactive groups: 0

Topological Properties
Globularity: 0.0335724	Sterimol/B1: 2.10994	Sterimol/B2: 3.62594	Sterimol/B3: 5.3566
Sterimol/B4: 6.47127	Sterimol/L: 21.3756

Surface and Volume Properties
Accessible surface: 667.709	Positive charged surface: 512.39	Negative charged surface: 150.751	Volume: 374
Hydrophobic surface: 513.009	Hydrophilic surface: 154.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02536028
NIH-ZINC04572049