MMsINC Database Search


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MMsINC code: MMs00074616

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C15H14N2O/c1-2-6-13(7-3-1)18-11-10-17-12-16-14-8-4-5-9-15(14)17/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7138 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.54331	SlogP: 3.3817	Reactive groups: 0

Topological Properties
Globularity: 0.0894499	Sterimol/B1: 3.00683	Sterimol/B2: 3.08345	Sterimol/B3: 3.97841
Sterimol/B4: 5.5256	Sterimol/L: 14.7798

Surface and Volume Properties
Accessible surface: 488.311	Positive charged surface: 293.35	Negative charged surface: 194.961	Volume: 242.75
Hydrophobic surface: 452.395	Hydrophilic surface: 35.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.