MMsINC Database Search


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MMsINC code: MMs01655411

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C18H16N2O2/c1-12-7-8-14(13(2)9-12)17(21)10-20-11-19-16-6-4-3-5-15(16)18(20)22/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9978 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.02883	SlogP: 3.30194	Reactive groups: 0

Topological Properties
Globularity: 0.0659058	Sterimol/B1: 3.46226	Sterimol/B2: 3.712	Sterimol/B3: 4.382
Sterimol/B4: 5.11397	Sterimol/L: 17.2519

Surface and Volume Properties
Accessible surface: 534.83	Positive charged surface: 320.425	Negative charged surface: 214.405	Volume: 284.875
Hydrophobic surface: 452.565	Hydrophilic surface: 82.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.