MMsINC Database Search


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MMsINC code: MMs00378051

Type: Ionized
Formula: C₂₀H₂₅N₆+

SMILES:

[NH+]1(CCN(CC1)C(c1ccccc1)c1nnnn1Cc1ccccc1)C

InChI:

InChI=1/C20H24N6/c1-24-12-14-25(15-13-24)19(18-10-6-3-7-11-18)20-21-22-23-26(20)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7211 kcal/mol

Physical Properties
Molecular Weight: 349.462 g/mol	logS: -2.49088	SlogP: 1.003	Reactive groups: 0

Topological Properties
Globularity: 0.135945	Sterimol/B1: 3.93257	Sterimol/B2: 3.9797	Sterimol/B3: 5.19574
Sterimol/B4: 5.63978	Sterimol/L: 15.6894

Surface and Volume Properties
Accessible surface: 580.892	Positive charged surface: 426.893	Negative charged surface: 121.51	Volume: 360.625
Hydrophobic surface: 498.715	Hydrophilic surface: 82.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00378049
ASINEX-ZINC04847834