MMsINC Database Search


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MMsINC code: MMs00328063

Type: Neutral
Formula: C₁₈H₂₆N₆O

SMILES:

O=C(N)C1CCN(CC1)C(CCC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C18H26N6O/c1-2-6-16(23-11-9-15(10-12-23)17(19)25)18-20-21-22-24(18)13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H2,19,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6215 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -2.33226	SlogP: 2.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0826994	Sterimol/B1: 2.3103	Sterimol/B2: 3.41621	Sterimol/B3: 4.08398
Sterimol/B4: 8.60608	Sterimol/L: 16.8736

Surface and Volume Properties
Accessible surface: 581.863	Positive charged surface: 364.024	Negative charged surface: 184.187	Volume: 337.875
Hydrophobic surface: 422.676	Hydrophilic surface: 159.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs00328064
ASINEX-ZINC04375120