MMsINC Database Search


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MMsINC code: MMs00419559

Type: Neutral
Formula: C₁₈H₂₆N₆+2

SMILES:

[NH2+]=C(Nc1nc(cc(n1)C)C)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H24N6/c1-14-12-15(2)21-18(20-14)22-17(19)24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3,(H2,19,20,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2311 kcal/mol

Physical Properties
Molecular Weight: 326.448 g/mol	logS: -3.42019	SlogP: -0.71246	Reactive groups: 0

Topological Properties
Globularity: 0.0374762	Sterimol/B1: 2.15928	Sterimol/B2: 3.48023	Sterimol/B3: 3.71773
Sterimol/B4: 7.33106	Sterimol/L: 18.8907

Surface and Volume Properties
Accessible surface: 624.082	Positive charged surface: 462.483	Negative charged surface: 161.599	Volume: 337.625
Hydrophobic surface: 521.366	Hydrophilic surface: 102.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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

MMs00419560
ASINEX-ZINC04975235