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MMsINC code: MMs01825134

Type: Ionized
Formula: C₂₁H₂₉N₆O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

InChI=1/C21H28N6O2/c1-14(2)13-27-19(22)17(21(28)23-7-8-26-9-11-29-12-10-26)18-20(27)25-16-6-4-3-5-15(16)24-18/h3-6,14H,7-13,22H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1134 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -3.62041	SlogP: 0.734	Reactive groups: 0

Topological Properties
Globularity: 0.0569635	Sterimol/B1: 2.39993	Sterimol/B2: 4.1934	Sterimol/B3: 5.03267
Sterimol/B4: 9.50216	Sterimol/L: 17.1779

Surface and Volume Properties
Accessible surface: 695.858	Positive charged surface: 523.51	Negative charged surface: 172.348	Volume: 396.125
Hydrophobic surface: 509.863	Hydrophilic surface: 185.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01825133
IBS-ZINC02291450