MMsINC Database Search


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MMsINC code: MMs00115539

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)NCCc1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C20H17N3O2/c21-12-16(11-14-5-7-17(24)8-6-14)20(25)22-10-9-15-13-23-19-4-2-1-3-18(15)19/h1-8,11,13,23-24H,9-10H2,(H,22,25)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.207 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.18111	SlogP: 3.13935	Reactive groups: 0

Topological Properties
Globularity: 0.0321541	Sterimol/B1: 2.43997	Sterimol/B2: 3.10373	Sterimol/B3: 4.3622
Sterimol/B4: 6.52392	Sterimol/L: 19.9285

Surface and Volume Properties
Accessible surface: 612.415	Positive charged surface: 350.889	Negative charged surface: 257.095	Volume: 322.5
Hydrophobic surface: 415.361	Hydrophilic surface: 197.054

Pharmacophoric Properties
Hydrogen bond donors: 3	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.