MMsINC Database Search


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MMsINC code: MMs00610205

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)CCCc1ccccc1

InChI:

InChI=1/C15H16N2O/c18-15(17-14-9-11-16-12-10-14)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.266 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.55534	SlogP: 3.04297	Reactive groups: 0

Topological Properties
Globularity: 0.0543952	Sterimol/B1: 3.30005	Sterimol/B2: 3.54522	Sterimol/B3: 4.05774
Sterimol/B4: 4.61372	Sterimol/L: 16.6528

Surface and Volume Properties
Accessible surface: 498.918	Positive charged surface: 339.971	Negative charged surface: 158.947	Volume: 249.5
Hydrophobic surface: 439.581	Hydrophilic surface: 59.337

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.