MMsINC Database Search


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MMsINC code: MMs00970243

Type: Neutral
Formula: C₁₈H₂₆N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)CN1CCN(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H26N4O3/c23-17(19-6-7-20-10-12-25-13-11-20)15-22-9-8-21(18(22)24)14-16-4-2-1-3-5-16/h1-5H,6-15H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6629 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -1.67103	SlogP: 0.639	Reactive groups: 0

Topological Properties
Globularity: 0.0502461	Sterimol/B1: 2.46024	Sterimol/B2: 3.21931	Sterimol/B3: 4.94087
Sterimol/B4: 5.53537	Sterimol/L: 20.495

Surface and Volume Properties
Accessible surface: 644.975	Positive charged surface: 505.44	Negative charged surface: 139.535	Volume: 344.75
Hydrophobic surface: 545.99	Hydrophilic surface: 98.985

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

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

MMs00970244
CHEMDIV-ZINC04931624