MMsINC Database Search


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MMsINC code: MMs00381695

Type: Neutral
Formula: C₁₉H₃₂N₆+2

SMILES:

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

InChI:

InChI=1/C19H30N6/c1-5-19(3,4)25-18(20-21-22-25)17(16-10-8-7-9-11-16)24-14-12-23(6-2)13-15-24/h7-11,17H,5-6,12-15H2,1-4H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.982 kcal/mol

Physical Properties
Molecular Weight: 344.507 g/mol	logS: -2.2092	SlogP: 0.1179	Reactive groups: 0

Topological Properties
Globularity: 0.117958	Sterimol/B1: 2.50909	Sterimol/B2: 3.25479	Sterimol/B3: 5.38543
Sterimol/B4: 9.43635	Sterimol/L: 16.5043

Surface and Volume Properties
Accessible surface: 613.67	Positive charged surface: 430.926	Negative charged surface: 150.166	Volume: 370.125
Hydrophobic surface: 493.896	Hydrophilic surface: 119.774

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

MMs00381697
ASINEX-ZINC04850362