MMsINC Database Search


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MMsINC code: MMs02337566

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OCCN(C(=O)c1ccc(N)cc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1376 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.98756	SlogP: 1.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0918665	Sterimol/B1: 2.34053	Sterimol/B2: 3.17165	Sterimol/B3: 3.29658
Sterimol/B4: 9.47316	Sterimol/L: 12.6157

Surface and Volume Properties
Accessible surface: 475.999	Positive charged surface: 344.914	Negative charged surface: 131.086	Volume: 244.25
Hydrophobic surface: 321.309	Hydrophilic surface: 154.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.