MMsINC Database Search


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MMsINC code: MMs00378074

Type: Neutral
Formula: C₁₈H₃₀N₆+2

SMILES:

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

InChI:

InChI=1/C18H28N6/c1-5-18(2,3)24-17(19-20-21-24)16(15-9-7-6-8-10-15)23-13-11-22(4)12-14-23/h6-10,16H,5,11-14H2,1-4H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.119 kcal/mol

Physical Properties
Molecular Weight: 330.48 g/mol	logS: -1.88199	SlogP: -0.2722	Reactive groups: 0

Topological Properties
Globularity: 0.136049	Sterimol/B1: 3.07744	Sterimol/B2: 3.15299	Sterimol/B3: 5.29497
Sterimol/B4: 8.74675	Sterimol/L: 15.7045

Surface and Volume Properties
Accessible surface: 588.506	Positive charged surface: 424.417	Negative charged surface: 130.674	Volume: 352
Hydrophobic surface: 465.447	Hydrophilic surface: 123.059

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

MMs00378075
ASINEX-ZINC04847843