MMsINC Database Search


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MMsINC code: MMs02673013

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OCCN(CC)C(=O)Nc1ccccc1

InChI:

InChI=1/C11H16N2O2/c1-2-13(8-9-14)11(15)12-10-6-4-3-5-7-10/h3-7,14H,2,8-9H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5508 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.44687	SlogP: 1.5327	Reactive groups: 0

Topological Properties
Globularity: 0.132772	Sterimol/B1: 2.45205	Sterimol/B2: 2.81658	Sterimol/B3: 4.13859
Sterimol/B4: 6.93774	Sterimol/L: 12.6372

Surface and Volume Properties
Accessible surface: 436.486	Positive charged surface: 306.223	Negative charged surface: 130.264	Volume: 212.625
Hydrophobic surface: 349.343	Hydrophilic surface: 87.143

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.