MMsINC Database Search


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MMsINC code: MMs00135754

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H16N2O/c1-12(2)13-7-9-14(10-8-13)19-11-18-16-6-4-3-5-15(16)17(19)20/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5143 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -5.30996	SlogP: 4.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0482235	Sterimol/B1: 2.39576	Sterimol/B2: 2.82556	Sterimol/B3: 4.5142
Sterimol/B4: 5.10716	Sterimol/L: 16.3969

Surface and Volume Properties
Accessible surface: 505.271	Positive charged surface: 310.984	Negative charged surface: 194.287	Volume: 267.75
Hydrophobic surface: 399.793	Hydrophilic surface: 105.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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.