MMsINC Database Search


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MMsINC code: MMs03045350

Type: Ionized
Formula: C₂₁H₃₁N₄+

SMILES:

[NH+]1(CCCCC1)Cc1nn(c2NCCCCc12)-c1cc(ccc1C)C

InChI:

InChI=1/C21H30N4/c1-16-9-10-17(2)20(14-16)25-21-18(8-4-5-11-22-21)19(23-25)15-24-12-6-3-7-13-24/h9-10,14,22H,3-8,11-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4678 kcal/mol

Physical Properties
Molecular Weight: 339.507 g/mol	logS: -3.62244	SlogP: 3.07251	Reactive groups: 0

Topological Properties
Globularity: 0.0739459	Sterimol/B1: 3.24724	Sterimol/B2: 3.98891	Sterimol/B3: 5.26862
Sterimol/B4: 7.04245	Sterimol/L: 16.5224

Surface and Volume Properties
Accessible surface: 619.317	Positive charged surface: 478.799	Negative charged surface: 140.519	Volume: 368.5
Hydrophobic surface: 578.38	Hydrophilic surface: 40.937

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

MMs03045349
PUBCHEM-ZINC03694478