MMsINC Database Search


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MMsINC code: MMs02202885

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OCCCCNC(=O)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O2/c12-10-5-3-9(4-6-10)11(15)13-7-1-2-8-14/h3-6,14H,1-2,7-8,12H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2364 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.45289	SlogP: 0.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0126849	Sterimol/B1: 2.37397	Sterimol/B2: 2.37656	Sterimol/B3: 2.68231
Sterimol/B4: 5.31771	Sterimol/L: 16.4986

Surface and Volume Properties
Accessible surface: 452.462	Positive charged surface: 318.014	Negative charged surface: 134.448	Volume: 213.5
Hydrophobic surface: 295.406	Hydrophilic surface: 157.056

Pharmacophoric Properties
Hydrogen bond donors: 3	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.