MMsINC Database Search


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MMsINC code: MMs00378049

Type: Neutral
Formula: C₂₀H₂₆N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)C)C(c1ccccc1)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C20H24N6/c1-24-12-14-25(15-13-24)19(18-10-6-3-7-11-18)20-21-22-23-26(20)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.358 kcal/mol

Physical Properties
Molecular Weight: 350.47 g/mol	logS: -2.46649	SlogP: -0.4141	Reactive groups: 0

Topological Properties
Globularity: 0.261911	Sterimol/B1: 3.78699	Sterimol/B2: 4.9588	Sterimol/B3: 6.17564
Sterimol/B4: 7.77077	Sterimol/L: 13.4887

Surface and Volume Properties
Accessible surface: 591.699	Positive charged surface: 408.659	Negative charged surface: 150.23	Volume: 364.75
Hydrophobic surface: 498.297	Hydrophilic surface: 93.402

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

MMs00378050
ASINEX-ZINC04847834