MMsINC Database Search


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MMsINC code: MMs00380910

Type: Neutral
Formula: C₁₉H₃₂N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C(CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C19H30N6/c1-5-17(18-20-21-22-25(18)19(2,3)4)24-13-11-23(12-14-24)15-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.317 kcal/mol

Physical Properties
Molecular Weight: 344.507 g/mol	logS: -2.2092	SlogP: 0.5362	Reactive groups: 0

Topological Properties
Globularity: 0.103571	Sterimol/B1: 2.3746	Sterimol/B2: 4.20646	Sterimol/B3: 4.31012
Sterimol/B4: 8.07649	Sterimol/L: 16.0009

Surface and Volume Properties
Accessible surface: 621.585	Positive charged surface: 417.451	Negative charged surface: 171.904	Volume: 373
Hydrophobic surface: 504.571	Hydrophilic surface: 117.014

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

MMs00380912
ASINEX-ZINC04850012