MMsINC Database Search


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MMsINC code: MMs01363450

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(CCCC)CCCNC(=O)c1cccnc1

InChI:

InChI=1/C13H20N2O2/c1-2-3-9-17-10-5-8-15-13(16)12-6-4-7-14-11-12/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8694 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.66148	SlogP: 2.0182	Reactive groups: 0

Topological Properties
Globularity: 0.0121366	Sterimol/B1: 2.37552	Sterimol/B2: 2.37703	Sterimol/B3: 2.98194
Sterimol/B4: 4.69661	Sterimol/L: 19.4502

Surface and Volume Properties
Accessible surface: 529.207	Positive charged surface: 408.177	Negative charged surface: 121.03	Volume: 250.375
Hydrophobic surface: 440.326	Hydrophilic surface: 88.881

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.