MMsINC Database Search


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MMsINC code: MMs02285465

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C(=O)/C(=C(/Nc1ccccc1)\NCc1ccccc1)/C#N)C

InChI:

InChI=1/C18H17N3O2/c1-23-18(22)16(12-19)17(21-15-10-6-3-7-11-15)20-13-14-8-4-2-5-9-14/h2-11,20-21H,13H2,1H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4223 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.13864	SlogP: 3.06288	Reactive groups: 0

Topological Properties
Globularity: 0.119774	Sterimol/B1: 3.01482	Sterimol/B2: 3.67566	Sterimol/B3: 4.21516
Sterimol/B4: 8.55221	Sterimol/L: 15.0374

Surface and Volume Properties
Accessible surface: 579.484	Positive charged surface: 357.904	Negative charged surface: 221.581	Volume: 304.875
Hydrophobic surface: 460.572	Hydrophilic surface: 118.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.