MMsINC Database Search


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MMsINC code: MMs00091543

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O1c2c(-c3c(C1=O)c(nc1CCCCc13)N)cccc2

InChI:

InChI=1/C16H14N2O2/c17-15-14-13(9-5-1-3-7-11(9)18-15)10-6-2-4-8-12(10)20-16(14)19/h2,4,6,8H,1,3,5,7H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.439 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.55437	SlogP: 2.74214	Reactive groups: 0

Topological Properties
Globularity: 0.0375295	Sterimol/B1: 2.54661	Sterimol/B2: 2.63807	Sterimol/B3: 3.28112
Sterimol/B4: 8.21401	Sterimol/L: 12.3461

Surface and Volume Properties
Accessible surface: 453.22	Positive charged surface: 287.83	Negative charged surface: 154.979	Volume: 245
Hydrophobic surface: 323.567	Hydrophilic surface: 129.653

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.