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MMsINC code: MMs03047052

Type: Ionized
Formula: C₂₁H₂₈N₅+

SMILES:

[NH+]1(CCCCC1)CCc1nn(c2NCCCCc12)-c1ccc(cc1)C#N

InChI:

InChI=1/C21H27N5/c22-16-17-7-9-18(10-8-17)26-21-19(6-2-3-12-23-21)20(24-26)11-15-25-13-4-1-5-14-25/h7-10,23H,1-6,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0262 kcal/mol

Physical Properties
Molecular Weight: 350.49 g/mol	logS: -3.40045	SlogP: 2.10342	Reactive groups: 0

Topological Properties
Globularity: 0.0483263	Sterimol/B1: 2.39764	Sterimol/B2: 3.64981	Sterimol/B3: 4.22051
Sterimol/B4: 10.1452	Sterimol/L: 17.6661

Surface and Volume Properties
Accessible surface: 653.103	Positive charged surface: 486.579	Negative charged surface: 166.524	Volume: 366.875
Hydrophobic surface: 526.67	Hydrophilic surface: 126.433

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

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Parent related molecule:

MMs03047051
PUBCHEM-ZINC03697447