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MMsINC code: MMs00332278

Type: Neutral
Formula: C₂₄H₃₂N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1nnnn1C1CCCC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H30N6/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)29-17-15-28(16-18-29)19-23-25-26-27-30(23)22-13-7-8-14-22/h1-6,9-12,22,24H,7-8,13-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.374 kcal/mol

Physical Properties
Molecular Weight: 404.562 g/mol	logS: -3.42241	SlogP: 1.3186	Reactive groups: 0

Topological Properties
Globularity: 0.0646203	Sterimol/B1: 2.44956	Sterimol/B2: 3.53178	Sterimol/B3: 4.87611
Sterimol/B4: 9.51423	Sterimol/L: 18.4175

Surface and Volume Properties
Accessible surface: 718.306	Positive charged surface: 485.584	Negative charged surface: 198.753	Volume: 425.25
Hydrophobic surface: 663.992	Hydrophilic surface: 54.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00332279
ASINEX-ZINC04388622