MMsINC Database Search


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MMsINC code: MMs00381727

Type: Neutral
Formula: C₂₀H₃₂N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)CC=C)C(c1ccccc1)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C20H30N6/c1-5-12-24-13-15-25(16-14-24)18(17-10-8-7-9-11-17)19-21-22-23-26(19)20(3,4)6-2/h5,7-11,18H,1,6,12-16H2,2-4H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.148 kcal/mol

Physical Properties
Molecular Weight: 356.518 g/mol	logS: -2.37822	SlogP: 0.284	Reactive groups: 0

Topological Properties
Globularity: 0.10708	Sterimol/B1: 2.89051	Sterimol/B2: 3.02449	Sterimol/B3: 5.48311
Sterimol/B4: 8.87869	Sterimol/L: 17.7575

Surface and Volume Properties
Accessible surface: 635.937	Positive charged surface: 430.504	Negative charged surface: 172.44	Volume: 382.125
Hydrophobic surface: 492.406	Hydrophilic surface: 143.531

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

MMs00381729
ASINEX-ZINC04850376