MMsINC Database Search


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MMsINC code: MMs00388704

Type: Neutral
Formula: C₂₀H₃₄N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)C(c1ccc(cc1)C)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C20H32N6/c1-6-20(4,5)26-19(21-22-23-26)18(17-10-8-16(3)9-11-17)25-14-12-24(7-2)13-15-25/h8-11,18H,6-7,12-15H2,1-5H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.024 kcal/mol

Physical Properties
Molecular Weight: 358.534 g/mol	logS: -2.68312	SlogP: 0.42632	Reactive groups: 0

Topological Properties
Globularity: 0.117852	Sterimol/B1: 2.17876	Sterimol/B2: 3.18767	Sterimol/B3: 5.38861
Sterimol/B4: 10.8014	Sterimol/L: 16.3914

Surface and Volume Properties
Accessible surface: 640.708	Positive charged surface: 456.928	Negative charged surface: 151.345	Volume: 388.375
Hydrophobic surface: 518.415	Hydrophilic surface: 122.293

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

MMs00388706
ASINEX-ZINC04862010