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MMsINC code: MMs01058960

Type: Ionized
Formula: C₂₂H₂₈N₅O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C22H27N5O2/c1-17-25-20-4-2-9-24-22(20)27(17)19-7-5-18(6-8-19)16-21(28)23-10-3-11-26-12-14-29-15-13-26/h2,4-9H,3,10-16H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.657 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -4.06801	SlogP: 0.69279	Reactive groups: 0

Topological Properties
Globularity: 0.0373978	Sterimol/B1: 1.99751	Sterimol/B2: 2.46613	Sterimol/B3: 5.17652
Sterimol/B4: 8.03982	Sterimol/L: 21.3221

Surface and Volume Properties
Accessible surface: 713.143	Positive charged surface: 537.982	Negative charged surface: 175.161	Volume: 395.5
Hydrophobic surface: 603.067	Hydrophilic surface: 110.076

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

search links for this molecule:

Parent related molecule:

MMs01058959
CHEMDIV-ZINC06900801