MMsINC Database Search


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MMsINC code: MMs00089471

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C17H16N2O/c1-3-12-19-16-7-5-4-6-15(16)18-17(19)13-8-10-14(20-2)11-9-13/h3-11H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6037 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.93086	SlogP: 4.1643	Reactive groups: 0

Topological Properties
Globularity: 0.026553	Sterimol/B1: 2.88266	Sterimol/B2: 2.89597	Sterimol/B3: 4.55827
Sterimol/B4: 6.23786	Sterimol/L: 15.9302

Surface and Volume Properties
Accessible surface: 509.287	Positive charged surface: 316.576	Negative charged surface: 192.711	Volume: 270
Hydrophobic surface: 427.788	Hydrophilic surface: 81.499

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.