MMsINC Database Search


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MMsINC code: MMs00391040

Type: Neutral
Formula: C₂₂H₃₀N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(CC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C22H28N6/c1-2-21(22-23-24-25-28(22)18-20-11-7-4-8-12-20)27-15-13-26(14-16-27)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.177 kcal/mol

Physical Properties
Molecular Weight: 378.524 g/mol	logS: -2.99547	SlogP: 0.7844	Reactive groups: 0

Topological Properties
Globularity: 0.105531	Sterimol/B1: 2.10002	Sterimol/B2: 4.48257	Sterimol/B3: 5.70068
Sterimol/B4: 6.75071	Sterimol/L: 18.0222

Surface and Volume Properties
Accessible surface: 663.357	Positive charged surface: 432.368	Negative charged surface: 197.746	Volume: 399
Hydrophobic surface: 576.186	Hydrophilic surface: 87.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00391041
ASINEX-ZINC04872903