MMsINC Database Search


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MMsINC code: MMs02688334

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H16N2O/c1-11(2)12-3-5-13(6-4-12)15(18)17-14-7-9-16-10-8-14/h3-11H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9365 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.60109	SlogP: 3.4573	Reactive groups: 0

Topological Properties
Globularity: 0.0427174	Sterimol/B1: 2.15361	Sterimol/B2: 3.73185	Sterimol/B3: 4.11643
Sterimol/B4: 4.87796	Sterimol/L: 15.5276

Surface and Volume Properties
Accessible surface: 489.391	Positive charged surface: 324.909	Negative charged surface: 164.481	Volume: 247.375
Hydrophobic surface: 395.398	Hydrophilic surface: 93.993

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.