MMsINC Database Search


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MMsINC code: MMs00744350

Type: Neutral
Formula: C₁₃H₂₀N₄O₂

SMILES:

O=C1N(C)C(=O)Nc2n(CCCC)c(nc12)CCC

InChI:

InChI=1/C13H20N4O2/c1-4-6-8-17-9(7-5-2)14-10-11(17)15-13(19)16(3)12(10)18/h4-8H2,1-3H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1311 kcal/mol

Physical Properties
Molecular Weight: 264.329 g/mol	logS: -2.5478	SlogP: 2.51957	Reactive groups: 0

Topological Properties
Globularity: 0.0767064	Sterimol/B1: 2.13495	Sterimol/B2: 2.38139	Sterimol/B3: 3.8379
Sterimol/B4: 9.30159	Sterimol/L: 13.0606

Surface and Volume Properties
Accessible surface: 513.809	Positive charged surface: 373.009	Negative charged surface: 140.8	Volume: 260.875
Hydrophobic surface: 351.487	Hydrophilic surface: 162.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.