MMsINC Database Search


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MMsINC code: MMs01891308

Type: Neutral
Formula: C₁₉H₂₄N₆+2

SMILES:

[NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H22N6/c1-3-24(4-2)14-11-9-13(10-12-14)17-22-18(20)23-19-21-15-7-5-6-8-16(15)25(17)19/h5-12,17H,3-4H2,1-2H3,(H3,20,21,22,23)/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-93.1251 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -4.87492	SlogP: 0.7648	Reactive groups: 0

Topological Properties
Globularity: 0.182972	Sterimol/B1: 2.50544	Sterimol/B2: 5.04497	Sterimol/B3: 6.67704
Sterimol/B4: 7.47127	Sterimol/L: 13.8164

Surface and Volume Properties
Accessible surface: 599.994	Positive charged surface: 438.989	Negative charged surface: 161.005	Volume: 340.375
Hydrophobic surface: 382.855	Hydrophilic surface: 217.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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: no related molecules available.