MMsINC Database Search


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MMsINC code: MMs02900367

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C(=O)c1ncc2[nH]c3c(c2c1)cccc3)CCCC

InChI:

InChI=1/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5243 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.84217	SlogP: 3.673	Reactive groups: 0

Topological Properties
Globularity: 0.00757993	Sterimol/B1: 2.37511	Sterimol/B2: 2.37591	Sterimol/B3: 4.25064
Sterimol/B4: 4.47752	Sterimol/L: 18.9236

Surface and Volume Properties
Accessible surface: 527.667	Positive charged surface: 337.586	Negative charged surface: 178.674	Volume: 264.25
Hydrophobic surface: 420.998	Hydrophilic surface: 106.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.