MMsINC Database Search


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MMsINC code: MMs02684880

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

Oc1ccccc1NC(=O)\C(=C/c1ccc(N(C)C)cc1)\C#N

InChI:

InChI=1/C18H17N3O2/c1-21(2)15-9-7-13(8-10-15)11-14(12-19)18(23)20-16-5-3-4-6-17(16)22/h3-11,22H,1-2H3,(H,20,23)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.967 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.81311	SlogP: 3.00388	Reactive groups: 0

Topological Properties
Globularity: 0.0828029	Sterimol/B1: 2.70328	Sterimol/B2: 4.36243	Sterimol/B3: 4.36272
Sterimol/B4: 7.56114	Sterimol/L: 14.5725

Surface and Volume Properties
Accessible surface: 564.459	Positive charged surface: 373.352	Negative charged surface: 191.106	Volume: 301.25
Hydrophobic surface: 434.271	Hydrophilic surface: 130.188

Pharmacophoric Properties
Hydrogen bond donors: 2	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.