MMsINC Database Search


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MMsINC code: MMs03155343

Type: Neutral
Formula: C₁₈H₂₆N₄O₂

SMILES:

O=C(N1CCCCC1)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H26N4O2/c23-17(21-10-4-1-5-11-21)7-8-18(24)22-14-12-20(13-15-22)16-6-2-3-9-19-16/h2-3,6,9H,1,4-5,7-8,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3597 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -1.1654	SlogP: 1.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0556872	Sterimol/B1: 2.3909	Sterimol/B2: 3.61133	Sterimol/B3: 4.38099
Sterimol/B4: 6.05199	Sterimol/L: 18.9531

Surface and Volume Properties
Accessible surface: 608.532	Positive charged surface: 482.262	Negative charged surface: 126.27	Volume: 332.875
Hydrophobic surface: 526.738	Hydrophilic surface: 81.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.