MMsINC Database Search


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MMsINC code: MMs00510882

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NCCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O/c1-12-2-4-14(5-3-12)15(18)17-11-8-13-6-9-16-10-7-13/h2-7,9-10H,8,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6539 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.57616	SlogP: 2.36249	Reactive groups: 0

Topological Properties
Globularity: 0.0446414	Sterimol/B1: 3.09901	Sterimol/B2: 3.62106	Sterimol/B3: 3.62464
Sterimol/B4: 4.65048	Sterimol/L: 16.8224

Surface and Volume Properties
Accessible surface: 499.968	Positive charged surface: 327.949	Negative charged surface: 172.019	Volume: 248.875
Hydrophobic surface: 440.966	Hydrophilic surface: 59.002

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.