MMsINC Database Search


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MMsINC code: MMs01189486

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1CCCC1C(=O)N(Cc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C16H18N2O2/c1-18(16(19)15-7-4-8-20-15)11-12-9-13-5-2-3-6-14(13)17-10-12/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7983 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.70858	SlogP: 2.6386	Reactive groups: 0

Topological Properties
Globularity: 0.121774	Sterimol/B1: 2.38187	Sterimol/B2: 2.93672	Sterimol/B3: 4.37979
Sterimol/B4: 6.6554	Sterimol/L: 14.4689

Surface and Volume Properties
Accessible surface: 499.012	Positive charged surface: 353.013	Negative charged surface: 141.431	Volume: 269
Hydrophobic surface: 430.278	Hydrophilic surface: 68.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.