MMsINC Database Search


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MMsINC code: MMs00378294

Type: Neutral
Formula: C₁₉H₃₂N₆+2

SMILES:

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

InChI:

InChI=1/C19H30N6/c1-6-19(3,4)25-18(20-21-22-25)17(16-9-7-15(2)8-10-16)24-13-11-23(5)12-14-24/h7-10,17H,6,11-14H2,1-5H3/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.176 kcal/mol

Physical Properties
Molecular Weight: 344.507 g/mol	logS: -2.35591	SlogP: 0.03622	Reactive groups: 0

Topological Properties
Globularity: 0.137892	Sterimol/B1: 2.88191	Sterimol/B2: 3.17122	Sterimol/B3: 5.28599
Sterimol/B4: 9.79687	Sterimol/L: 15.6863

Surface and Volume Properties
Accessible surface: 618.39	Positive charged surface: 450.56	Negative charged surface: 134.992	Volume: 368.75
Hydrophobic surface: 493.818	Hydrophilic surface: 124.572

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

MMs00378296
ASINEX-ZINC04847939