MMsINC Database Search


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MMsINC code: MMs02353869

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(N)N1Cc2c(Cc3c(C1)cccc3)cccc2

InChI:

InChI=1/C16H16N2O/c17-16(19)18-10-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)11-18/h1-8H,9-11H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1154 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.61101	SlogP: 3.20447	Reactive groups: 0

Topological Properties
Globularity: 0.173738	Sterimol/B1: 2.51423	Sterimol/B2: 3.43422	Sterimol/B3: 4.31116
Sterimol/B4: 7.0228	Sterimol/L: 12.7643

Surface and Volume Properties
Accessible surface: 450.322	Positive charged surface: 276.634	Negative charged surface: 173.688	Volume: 249.125
Hydrophobic surface: 340.708	Hydrophilic surface: 109.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.