MMsINC Database Search


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MMsINC code: MMs00288470

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(C(C)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C15H14N2O/c1-11(18-12-7-3-2-4-8-12)15-16-13-9-5-6-10-14(13)17-15/h2-11H,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5163 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.78189	SlogP: 3.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0354474	Sterimol/B1: 2.37124	Sterimol/B2: 2.45057	Sterimol/B3: 4.07815
Sterimol/B4: 6.04067	Sterimol/L: 15.699

Surface and Volume Properties
Accessible surface: 481.334	Positive charged surface: 280.409	Negative charged surface: 200.925	Volume: 238.625
Hydrophobic surface: 420.398	Hydrophilic surface: 60.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.