MMsINC Database Search


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MMsINC code: MMs02916164

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1c2nc(ccc2ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H16N2O/c1-12-5-3-7-15(11-12)18(21)20-16-8-4-6-14-10-9-13(2)19-17(14)16/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0045 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.73072	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.018463	Sterimol/B1: 2.53309	Sterimol/B2: 3.34161	Sterimol/B3: 5.12769
Sterimol/B4: 5.59599	Sterimol/L: 15.6976

Surface and Volume Properties
Accessible surface: 525.177	Positive charged surface: 303.425	Negative charged surface: 217.166	Volume: 277.25
Hydrophobic surface: 481.539	Hydrophilic surface: 43.638

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.