MMsINC Database Search


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MMsINC code: MMs00612069

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)CC

InChI:

InChI=1/C15H16N2O/c1-2-15(18)17-14-10-8-13(9-11-14)16-12-6-4-3-5-7-12/h3-11,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.188 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.41642	SlogP: 3.7787	Reactive groups: 0

Topological Properties
Globularity: 0.0476405	Sterimol/B1: 2.49723	Sterimol/B2: 2.57651	Sterimol/B3: 4.0716
Sterimol/B4: 6.35369	Sterimol/L: 15.9229

Surface and Volume Properties
Accessible surface: 490.779	Positive charged surface: 308.921	Negative charged surface: 181.858	Volume: 248.125
Hydrophobic surface: 406.067	Hydrophilic surface: 84.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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.