MMsINC Database Search


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MMsINC code: MMs00789099

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C20H17N3O2/c1-12-8-17-18(9-13(12)2)23-19(22-17)16(11-21)10-14-4-6-15(7-5-14)20(24)25-3/h4-10H,1-3H3,(H,22,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6209 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.60021	SlogP: 4.03052	Reactive groups: 0

Topological Properties
Globularity: 0.0106208	Sterimol/B1: 2.73789	Sterimol/B2: 3.05137	Sterimol/B3: 3.28153
Sterimol/B4: 5.38299	Sterimol/L: 20.0243

Surface and Volume Properties
Accessible surface: 606.039	Positive charged surface: 370.039	Negative charged surface: 236.001	Volume: 322.125
Hydrophobic surface: 475.404	Hydrophilic surface: 130.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.