MMsINC Database Search


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MMsINC code: MMs02615430

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C14H16N2O2/c17-14(16-9-11-4-2-8-18-11)12-5-1-3-10-6-7-15-13(10)12/h1,3,5-7,11,15H,2,4,8-9H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0992 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.51593	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0253279	Sterimol/B1: 2.5552	Sterimol/B2: 2.81631	Sterimol/B3: 3.44065
Sterimol/B4: 6.47072	Sterimol/L: 15.595

Surface and Volume Properties
Accessible surface: 483.853	Positive charged surface: 318.01	Negative charged surface: 159.459	Volume: 240.5
Hydrophobic surface: 395.124	Hydrophilic surface: 88.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.