MMsINC Database Search


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MMsINC code: MMs00178094

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C16H18N2O2/c19-16(18-10-6-1-2-7-11-18)14-12-15(20-17-14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2656 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.57539	SlogP: 3.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0398112	Sterimol/B1: 3.17883	Sterimol/B2: 3.54115	Sterimol/B3: 3.92403
Sterimol/B4: 4.42854	Sterimol/L: 15.9735

Surface and Volume Properties
Accessible surface: 491.506	Positive charged surface: 324.127	Negative charged surface: 167.379	Volume: 265.625
Hydrophobic surface: 450.427	Hydrophilic surface: 41.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.