MMsINC Database Search


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MMsINC code: MMs01113348

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1)\C=C(/C(=O)NC(C)C)\C#N

InChI:

InChI=1/C21H19N3O2/c1-15(2)24-21(25)19(13-23)11-16-7-9-20(10-8-16)26-14-18-6-4-3-5-17(18)12-22/h3-11,15H,14H2,1-2H3,(H,24,25)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.813 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.24742	SlogP: 3.83527	Reactive groups: 0

Topological Properties
Globularity: 0.01901	Sterimol/B1: 2.49439	Sterimol/B2: 4.63992	Sterimol/B3: 4.64206
Sterimol/B4: 6.08625	Sterimol/L: 20.7188

Surface and Volume Properties
Accessible surface: 647.073	Positive charged surface: 356.797	Negative charged surface: 290.276	Volume: 346.75
Hydrophobic surface: 443.031	Hydrophilic surface: 204.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.